The UK-QSAR Spring 2023 meeting will held on Thursday 20th April 2023 / 9:00 AM – 17:00 PM at the Wellcome Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK .

The meeting is organised jointly by EMBL-EBI and Sosei Heptares, and as always is free. The theme this time is “Learning from data” and for the occasion three of the most relevant databases for our fields will be introduced (PubChem, ChEMBL and the Cambridge Structural Database). The afternoon sessions will be focused on protein structure-based techniques (including use of AlphaFold, and ML for virtual screening) and reaction informatics (including applications of Enamine REAL, and machine learning).

Registration is now open. Please register using the following link: https://www.eventsforce.net/embl/93/register

The Sheffield Conference on Cheminformatics is always one of the highlights of the calendar, it will be held at The Edge, University of Sheffield, UK, Monday 19th – Wednesday 21st June, 2023. https://cisrg.shef.ac.uk/shef2023/.

As usual a great lineup of speakers

Confirmed Attendees & Titles of Paper:

• Adele Hardie A World of Probabilities: An sMD/MSM Approach for Rational Design of Allosteric Modulators
• Aras Asaad Persistence homological statistical summaries for ligand-based virtual screening
• Benoit Baillif Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
• Dan Woodward Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space
• David Palmer Simultaneous Entropy, Enthalpy and Free Energy Prediction using a Physics-Informed Neural Network and Multi-task Learning
• Lauren Reid SARkush®: Automated Markush-like structure generation using matched pairs and generic atom scaffolds
• Helle van den Maagdenberg QSPRpred: a Flexible and Open Quantitative Structure-Property Relationship Modelling Tool
• Henriette Willems PI5P4K subtype-selective inhibitors: three binding modes from one privileged motif
• James Webster An in-silico benchmarking platform for generative de novo drug design
• Marc Lehner Partial Charge Prediction and Pattern Extraction from a AttentiveFP Graph Neural Network
• Maria J Falaguera Illuminating the Chemical Space of Untargeted Proteins
• Matteo Ferla Fragmenstein: stitching compounds together
• Maximilian Beckers Prediction of small molecule developability using large-scale in silico ADMET models
• Moritz Walter Integrating heterogeneous assay data for ML-based ADME prediction
• Noel O’Boyle Handling large chemical spaces in Structure-Based Drug Design
• Rajarshi Guha Virtual Screening of Virtual Libraries using a Genetic Algorithm
• Richard Gowers The Open Free Energy Consortium: Alchemistry for everyone
• Richard Sherhod Glolloc: a global-local mixture of experts model and its application to small molecule drug discovery
• Roger Sayle FNGRPRNTS: Processing just the bits you need, and none of the 1s you don’t.
• Roxana-Maria Rujan Resolving code names to structures from the medicinal chemistry literature: not as FAIR as it should be
• Samuel Genheden AiZynthFinder: developments and learnings from three years of industrial application
• Sébastien Guesné Beyond balanced accuracy: balanced Matthews’ correlation coefficient.
• Sohvi Luukkonen DrugEx: deep learning for de novo drug design — a case for A2B selective ligands
• Srijit Seal PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules
• Tuomo Kalliokoski Efficient structure-based virtual screening of ultra-large enumerated chemical spaces using macHine leArning booSTEd dockiNg (HASTEN)
• Uschi Dolfus Full modification control over retrosynthetic routes for guided optimization of lead structures

The dates for the 6th RSC-BMCS/RSC-CICAG Artificial Intelligence in Chemistry are now set, be sure to put them in your calendar. The call for oral and poster abstracts will be opening very soon as will registration. This will be a hybrid meeting with both in person and virtual attendance options. #AIChem23.

Spread the word, this is always a fantastic meeting and there are already a number of great speakers in place

Confirmed Speakers:

Andrew White, University of Rochester and VIAL, US
Kathryn Furnival, AstraZeneca, UK
Laksh Aithani, Charm Therapeutics, UK
Michael Bronstein, University of Oxford, UK
Michelle L. Gill, NVIDIA, US
Noor Shaker, Glamorous AI and X-Chem, UK

Conference website is https://www.rscbmcs.org/events/aichem23/.

As many know we have been holding regular cheminformatics network meetings in Cambridge for many years. These have been a great means to find out about new science, network and then socialise in a nearby pub. As we try to spread the word I'm really delighted to announce a multi-centre cheminformatics meeting.

30 November 2022, 3.30-5pm UK / 4.30-6pm CET:

Cross-Site Cambridge/Oxford/Berlin Digital Drug Discovery Meeting!

Cambridge: Cambridge Crystallographic Data Centre, Union Road https://goo.gl/maps/4BjUv46WhaNdV6po6
Oxford: Phase II Biochemistry Seminar Room, New Biochemistry Building off South Parks Road https://goo.gl/maps/qSogPUHLYzQMHRUC7
Berlin: Institut für Pharmazie, Königin-Luisestrasse https://goo.gl/maps/w4N4LT2tYcBgC3NP6

Please turn up 10 minutes before the start time to register where needed

• Programme

Why is it so Hard to Search Ultra-Large Chemical Libraries?
Roger Sayle, NextMove Software, Cambridge
https://www.nextmovesoftware.com/people.html

Fragmenstein: Stitching Compounds Together Like a Reanimated Corpse
Matteo Ferla, Oxford Protein Informatics Group, Department of Statistics
https://www.matteoferla.com/

Data-Driven Methods for Active Compound Design and Risk Assessment
Andrea Volkamer, Charité Berlin and Saarland University
https://volkamerlab.org/

• After-event locations (~5.15pm GMT/~6.15pm CET onwards)

Cambridge: The Alma, Russell Court
Oxford: The Royal Oak, Woodstock Road
Berlin: Luise Dahlem, Königin-Luise-Straße

Please join us in person (just turn up at the event location 10 minutes before the start time in case local registration is needed) or for joining remotely please register here: https://zoom.us/meeting/register/tJApf-uhrD0vH9S1U-9p6il24hB5RHtEh1ii.

The next Cambridge Cheminformatics Network meeting is on 7th September at 4pm UK time at CCDC on Union Road Cambridge https://www.ccdc.cam.ac.uk.

Programme

Systematic Evaluation of Local and Global Models for ADMET Prediction Elena Di Lascio, Novartis Institutes for BioMedical Research (remote) https://www.linkedin.com/in/elena-di-lascio/ https://www.novartis.com/research-development/novartis-institutes-biomedical-research

Adventures in AI Dan Ormsby, Dotmatics (in person) https://www.linkedin.com/in/danormsby https://www.dotmatics.com/

Face Value – Analysing Surfaces and Properties with CSD-Particle Andy Maloney, CCDC (in person) https://www.linkedin.com/in/andy-maloney-53b351227/ https://www.ccdc.cam.ac.uk/

Spotlight Talk: The Skills Alliance - Connecting People and Opportunities James Thompson, The Skills Alliance (in person) https://www.linkedin.com/in/james-thompson-b2b70139/ https://www.skillsalliance.com/

Details are here http://c-inf.net.

The lineup for the 5th Artificial Intelligence in Chemistry Symposium (Thursday-Friday, 1st-2nd September 2022) is now complete for both oral and poster presentations. It really is a fantastic selection of topics and speakers and it is clear this event is now a highlight of the scientific calendar.

The details are here https://www.rscbmcs.org/events/aichem22/

Registration is now open, register here https://www.eventsforce.net/hg3/221/home. In person registration deadline: Monday 29th August 17:00 (BST)

 

The latest of the RSC CICAG workshops is now online https://youtu.be/Ka08REoGYvI.

The is the latest in 20 workshops that are available on the RSC CICAG YouTube channel https://www.youtube.com/c/RSCCICAG. These workshops have now been viewed over 21,000 times and they are a fabulous way to find out about some of the Open-Source tools and resources that are available to chemists.

RSC CICAG are also organising a number of meetings

Details of the RSC CICAG meeting on Ultra-large Chemical Libraries are available on the CICAG website http://www.rsccicag.org/ultra-large%20chemical%20libraries.htm.

This one-day meeting will be held on 10 August 2022 10:00-17:00, at Burlington House, London. Registration is open https://www.rsc.org/events/detail/73675/ultra-large-chemical-libraries the speakers have been finalised and looks a great line-up. Remember bursaries are also available.

RSC CICAG and BMCS are organising the 5th Artificial Intelligence in Chemistry Symposium. #AIChem22

This two day meeting (Thursday-Friday, 1st-2nd September 2022) will be held at Churchill College Cambridge UK. Details of the meeting and registration are on the conference page website https://www.rscbmcs.org/events/aichem22/.

RSC CICAG in collaboration with the SCI are also organising the SCI-RSC Workshop on Computational Tools for Drug Discovery 2022.

This will be held on 23 November 2022 at The Studio Birmingham. Full details and registration are on the website https://www.soci.org/events/fine-chemicals-group/2022/scirsc-workshop-on-computational-tools-for-drug-discovery-2022

 

More details of the RSC CICAG meeting on Ultra-large Chemical Libraries are available.

This one-day meeting will be held on 10 August 2022 10:00-17:00, at Burlington House, London.

Registration is open https://www.rsc.org/events/detail/73675/ultra-large-chemical-libraries and a number of the speakers have been finalised and looks a great line-up.

Roger Sayle, NextMove Software Limited, United Kingdom
Carol Mulrooney, GSK, United States
Jan H Jensen, University of Copenhagen, Denmark
Noah Harrison, Evariste Technologies, United Kingdom
Peter Pogany, GSK, United Kingdom

There is still time to submit poster abstracts. A limited number of bursaries are available, the application form should be submitted to the organisers. A maximum of £300 will be reimbursed on submission of receipts.

If you would like to exhibit, sponsor or support this meeting please contact the organisers.

This meeting is supported by

 

The 5th Artificial Intelligence in Chemistry is now open for both oral and poster abstract submission. This meeting will held at Churchill College 1-2 September 2022. #AIChem22

Confirmed Speakers Include

Charlotte Deane, Connor Coley, Kim Jelfs, Val Gillet, Adrian Roitberg,

You can submit your abstracts here https://hg3.co.uk/ai/.

The circular for the meeting is here https://www.rscbmcs.org/wp-content/uploads/2022/01/FINALAIinChemistry1st_Announcement.pdf

 

This looks a really impressive line up of speakers.

Machine Learning in Chemistry Friday, Oct 29 11:00 AM - 1:00 PM EDT Details and registration.

11:00 - 11:30 AM A Star Wars character beats Quantum Chemistry! A neural network accelerating molecular calculations. Adrian Roitberg, University of Florida

11:30 AM - 12:00 PM Machine learning energy gaps of molecules in the condensed phase for linear and nonlinear optical spectroscopy. Christine Isborn, UC Merced

12:00 - 12:30 PM Accelerated molecular design and synthesis for drug discovery. Connor Coley, MIT

12:30 - 1:00 PM More than mimicry? The challenges of teaching chemistry to deep models. Brett Savoie, Purdue University

 

An updated program for the 4th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Meeting is now available and there is the usual excellent range of speakers. Registration is now open https://www.maggichurchouseevents.co.uk/bmcs/AI-2021onlineregistration.htm. There are also opportunities for sponsorship.

Confirmed Speakers

Keynote: AI for molecular design, past, present and future Ola Engkvist, AstraZeneca, SE

Keynote: Challenges and opportunities for machine learning in drug discovery Patrick Walters, Relay Therapeutics, US

PyPEF – an integrated framework for data-driven protein design and engineering Mehdi Davari, Leibniz Institute of Plant Biochemistry (IPB), DE

Efficient ML strategies to explore chemical reactivity Fernanda Duarte, University of Oxford, UK

Exploring molecular space and accelerating drug discovery with MegaMolBART, a transformer-based generative model Michelle Gill, NVIDIA, US

Machine learning models for predicting human in vivo PK parameters using chemical structure and dose Olga Obrezanova, AstraZeneca, UK

Molecular transformer-aided biocatalysed synthesis planning Daniel Probst, IBM Research Europe, CH

Best practice for chemical language model de novo design of GPCR ligands: datasets, scoring functions and optimization algorithms Morgan Thomas, University of Cambridge, UK

Presentation title to be confirmed (provisional) Andrea Volkamer, Charité Universitätsmedizin Berlin, DE

‘Attending’ to co-crystals in the Cambridge Structural Datacenter Aikaterini Vriza, University of Liverpool, UK

Driving lead optimisation with BRADSHAW Ian Wall, GlaxoSmithKline, UK

 

The confirmed speaker list for the 4th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry meeting has been updated. This very popular meeting will be held as a virtual event (Monday-Tuesday, 27th-28th September 2021),

Keynote: AI for molecular design, past, present and future Ola Engkvist, AstraZeneca, SE

Keynote: Challenges and opportunities for machine learning in drug discovery Patrick Walters, Relay Therapeutics, US

PyPEF – an integrated framework for data-driven protein design and engineering Mehdi Davari, Leibniz Institute of Plant Biochemistry (IPB), DE

Exploring molecular space and accelerating drug discovery with MegaMolBART, a transformer-based generative model Michelle Gill, NVIDIA, US

Machine learning models for predicting human in vivo PK parameters using chemical structure and dose Olga Obrezanova, AstraZeneca, UK

Molecular transformer-aided biocatalysed synthesis planning Daniel Probst, IBM Research Europe, CH

Best practice for chemical language model de novo design of GPCR ligands: datasets, scoring functions and optimization algorithms Morgan Thomas, University of Cambridge, UK

‘Attending’ to co-crystals in the Cambridge Structural Datacenter Aikaterini Vriza, University of Liverpool, UK

Further details and registration can be found on the conference website https://www.maggichurchouseevents.co.uk/bmcs/AI_2021.htm.

 

The Binding Site is a resource for underrepresented groups and allies in CompChem. Sounds a great initiative.

There is a meeting on June 4th to find out more.

You can register here https://www.bindingsites.co.uk/meetings/currentmeeting

 

Save the dates. More details coming soon on this virtual workshop.

MSSC2021 - Ab initio Modelling in Solid State Chemistry
Virtual Edition (New Users)
Discovering quantum-mechanical simulations with CRYSTAL
London (UK time), September 20-24,2021
Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia

The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL.

CRYSTAL is a general-purpose program for the study of periodic systems. The code may be used to perform consistent studies of the physical and chemical properties of crystalline solids, surfaces, polymers, nanotubes and molecules. The CRYSTAL program computes the electronic structure, structural features, vibrational, magnetic, dielectric (linear and non-linear electric susceptibilities up to forth-order), elastic, piezoelectric, photoelastic, thermodynamic (Quasi-Harmonic Approximation) and transport properties of periodic systems, within Hartree Fock, density functional or various hybrid approximations (global and range-separated hybrids).

CRYSTAL17 for Unix/Linux/MacOSX is supplied as binary executables or object files for a number of supported architectures. Precompiled executables include sequential (crystal, properties) and replicated data parallel version (Pcrystal). The massive parallel version (distributed memory, MPPcrystal) is only supplied as object files

 

Around this time last year RSC CICAG held a meeting to discuss 20 years of rule of 5 this meeting involved presentations but also less formal panel discussions and informal chats. This proved to be really popular and CICAG had planned to hold another end of year meeting again with the aim of fostering more informal interactions. However, the efforts involved in converting the AI in chemistry and the Open Chemical Science meetings from physical to virtual meetings meant that we had to postpone the end of year meeting till next year.

In its place we have organised an impromptu webinar looking back at the history of subjects at the core of CICAG's interests.

Andrew Dalke has kindly agreed to talk about the history of cheminformatics from punch cards to the present day.

John Overington will also talk about the history of ChEMBL an absolutely invaluable open-source database that we now take for granted.

Our aim is that we will try to make this informal with plenty of time to ask questions/reminisce so stock up on mince pies and mulled wine, click the link below and settle back for a fascinating hour or two.

You are invited to a Zoom webinar.

When: Dec 22, 2020 04:00 PM London Topic: Looking back at Cheminformatics and ChEMBL

Register in advance for this webinar: https://us02web.zoom.us/webinar/register/WN_-bWCQe32RW6ZKVEyb8qq4A

After registering, you will receive a confirmation email containing information about joining the webinar.

I promised a recipe.

Mulled Wine

Whilst you can buy bottles of mulled wine I think making your own gives better results (we are chemists after all).

Ingredients

A bottle of inexpensive red wine
2 oranges
2 cinnamon sticks
4 Cloves
2 Star anise
30 g Sugar (or more to taste)

Pour the red wine into a saucepan and add the cinnamon sticks (you can use ground cinnamon), cloves and star anise. Then add the zest from one of the oranges plus the orange juice together with the sugar. Heat gently to dissolve sugar and the simmer on low heat for 10 mins.

Serve whilst warm and add orange slices to decorate.

You can add a little brandy or Grand Marnier to give a little extra kick.

 

An interesting free virtual meeting from RSC-CICAG, Full details and registration are here https://www.rsc.org/events/detail/43178/open-access-publishing-for-chemistry.

Scientists, librarians and publishers are all affected by the rapidly changing landscape of open access publishing, the proliferation of options available, and in some cases the confusion and uncertainty which can arise. The implementation of Science Europe's "Plan S", which stipulates that from 2021 scientific publications resulting from research funded by public grants must be published in compliant open access journals or platforms, will be a significant milestone. As well as examining the implications of Plan S in the UK and elsewhere, this meeting will explore the broader impact of open access publishing on the chemical sciences, addressing issues such as open access models, organisations' and end-users' experiences, licensing, ethics, benefits and pitfalls. Use cases illustrating new opportunities provided to chemistry by open publishing will also be presented.

Keynote: Dr Martin Hicks: 'Enabling Open Science'

Contributed talks:

Dr Marshall Brennan: 'ChemRxiv: Year One and beyond'
Rachel Bruce: 'Open access for UK Research and Innovation: emerging policy for 2021'
Clair Castle: 'How open are chemists?'
Dr Neil Hammond: 'Open Access: a society publisher's perspective'
Helen Malone: 'The growth in importance of open access sources in the pharmaceutical industry'
Prof Cameron Neylon: A tale of two societies: Are differences in open access policy driving a split in UK and US chemistry publishing?
Dr Tony Ross-Hellauer: 'Pros and cons of open peer review'
Dr Egon Willighagen: 'Open science in an open access world'

There is also Workshop on Open-Source Tools for Chemistry, and Open Data for Chemistry.

 

Another interesting free virtual meeting from RSC-CICAG on 10 November 2020 16:00 - 12 November 2020

Huge quantities of data are generated in the chemical sciences although frequently these data are behind paywalls or protected intellectual property of organisations. Recently however there has been a tendency for more openness in scientific data in general and specifically the chemical sciences. There is now a large quantity of open data mined from the literature over decades offering new opportunities to learn from these data thereby improving scientific endeavour. However ensuring data accessibility, discovery and quality is still a major issue. The meeting will offer guidance on data curation and wrangling in order to be able to be applied effectively.

Speakers:

Dr Ed Griffen, MedChemica
Dr Kim Jelfs, Imperial College London
Dr Samantha Kanza, University of Southampton
Prof John Overington, Medicines Discovery Catapult
Prof Matthew Todd, University College London
Dr Barbara Zdrazil, University of Vienna

Registration This event will be free to attend but registration is required.

Full details and registration are here https://www.rsc.org/events/detail/43179/open-data-for-chemistry.

This event is part of the Open Chemical Science Week organised by CICAG.

The other events are

Open Access Publishing for Chemistry

Workshop on Open-Source Tools for Chemistry.

 

An interesting free virtual meeting from RSC-CICAG.

Scientists, librarians and publishers are all affected by the rapidly changing landscape of open access publishing, the proliferation of options available, and in some cases the confusion and uncertainty which can arise. The implementation of Science Europe's "Plan S", which stipulates that from 2021 scientific publications resulting from research funded by public grants must be published in compliant open access journals or platforms, will be a significant milestone. As well as examining the implications of Plan S in the UK and elsewhere, this meeting will explore the broader impact of open access publishing on the chemical sciences, addressing issues such as open access models, organisations' and end-users' experiences, licensing, ethics, benefits and pitfalls. Use cases illustrating new opportunities provided to chemistry by open publishing will also be presented.

Keynote: Dr Martin Hicks: 'Enabling Open Science'

Contributed talks:

Dr Marshall Brennan: 'ChemRxiv: Year One and beyond'
Rachel Bruce: 'Open access for UK Research and Innovation: emerging policy for 2021'
Clair Castle: 'How open are chemists?'
Dr Neil Hammond: 'Open Access: a society publisher's perspective'
Helen Malone: 'The growth in importance of open access sources in the pharmaceutical industry'
Prof Cameron Neylon: A tale of two societies: Are differences in open access policy driving a split in UK and US chemistry publishing?
Dr Tony Ross-Hellauer: 'Pros and cons of open peer review'
Dr Egon Willighagen: 'Open science in an open access world'

Full details and registration are here https://www.rsc.org/events/detail/43178/open-access-publishing-for-chemistry.

 

Given the huge popularity of the 3rd Artificial Intelligence in Chemistry Meeting earlier this week I thought I'd flag another meeting that might be of interest.

The Global Antibiotics Research and DevelopmentPartnership are organising a meeting entitled "Discovery of new antibacterials using artificial intelligence " you can register here looks like it will be an interesting session.

 

The heavily oversubscribed 3rd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry will taking place next week 28th-29th September 2020 Twitter hashtag - #AIChem20. There is an accompanying poster session and there is a chance to talk to the poster presenters in the breakout rooms at the end of each day (You will need the latest version of Zoom 5.3.0).

Most of the posters are now available for viewing on Twitter so you can always have a browse and ask questions on Twitter even if you won't be at the meeting #AIChem20poster,

Below is a table containing all posters.

Poster Number	Name	Title	Twitter link
P01	Antreas Afantitis	Enalos cheminformatics tools: development of a de novo drug design module	View on twitter
P02	Nurlybek Amangeldiuly	Transfer learning with graph neural networks for protein_ligand binding kinetics prediction	View on twitter
P03	Andy Sode Anker	Characterising the atomic structure of mono_metallic nanoparticles from x_ray scattering data using conditional generative models	View on twitter
P04	Jenna Bilbrey	A look inside the black box: using graph_theoretical descriptors for the post_hoc interpretation of neural networks	View on twitter
P05	Nicolas Bosc	MAIP: a prediction platform for predicting blood_stage malaria inhibitors	View on twitter
P06	Xiaojing Cong	Receptor_ligand prediction by proteochemometric modeling: an application to G protein_coupled olfactory receptors	View on twitter
P07	Simon Durr	EVOLVE: a genetic algorithm to predict thermostability	View on twitter
P08	Umberto Esposito	Building a connected data pipeline to target drug development challenges
P09	Benedek Fabian	MolBERT: molecular representation learning with advanced language models and useful auxiliary tasks	View on twitter
P10	Miguel Garcia_Ortegon	Improving VAE molecular representations by tailoring them to predict docking poses and scores	View on twitter
P11	Wenhao Gao	Can we synthesize molecules proposed by generative models	View on twitter
P12	Helena Gaspar	Proteochemometric models using multiple sequence alignments and a SentencePiece_based masked language model: application to CYP and kinome selectivity modelling	View on twitter
P13	Ed Griffen	An explainable AI system for medicinal chemists	View on twitter
P14	Ed Griffen	"Chemists: AI is here, unite to get the benefits"	View on twitter
P15	Thomas Hadfield	Explicit incorporation of structural information into a fragment elaboration model via deep reinforcement learning	View on twitter
P16	Hans Hanley	"GENerateZ: designing anticancer drugs using transcriptomic data, genetic algorithms, and variational autoencoder"	View on twitter
P17	Fergus Imrie	Generating property_matched decoy molecules using deep learning	View on twitter
P18	Kjell Jorner	Uniform quantitative predictive modelling for route design	View on twitter
P19	Itai Levin	Computationally assisted synthesis planning for hybrid chemoenzymatic pathways	View on twitter
P20	Timur Madzhidov	Deep conditional variational autoencoder for reaction conditions prediction	View on twitter
P21	Gergely Makara	AI_assisted lead optimization with derivatization design	View on twitter
P22	Neann Mathai	Performance and scope of a similarity_based and a random forest_based machine learning approach for small_molecule target prediction	View on twitter
P23	Janosh Menke	Enhancing molecular fingerprints using neural networks	View on twitter
P24	Juan Carlos Mobarec	Evolutionary chemistry for the design of desired pharmacological profiles	View on twitter
P25	Rohit Modee	Neural network potentials for representing potential energy surface and their applicability for geometry optimization	View on twitter
P26	Joseph Morrone	Challenges and progress in combining docking programs with deep neural networks	View on twitter
P27	Eva Nittinger	Non_additivity in public and inhouse data and its influence on ML performance	View on twitter
P28	Ferruccio Palazzesi	Integrating multi task graph convolutional neural network with a deep generative model	View on twitter
P29	Yashaswi Pathak	Deep learning enabled inorganic material generator	View on twitter
P30	Quentin Perron	Integrating data_driven computer_aided synthetic planning with generative AI
P31	Daniel Probst	Classification of chemical reactions through NLP_inspired fingerprinting	View on twitter
P32	Mikolaj Sacha	Molecule edit graph attention network: modeling chemical reactions as sequences of graph edits	View on twitter
P33	withdrawn
P34	Jenke Scheen	Data_driven estimation of optimally_designed perturbation networks in relative alchemical free energy calculations	View on twitter
P35	Philippe Schwaller	RXNMapper: unsupervised attention_guided atom_mapping	View on twitter
P36	Matthew Segall	Imputation versus prediction and applications in drug discovery	View on twitter
P37	Vishnu Sresht	Can generative models learn privileged substructures and identify new bioisosteres?	View on twitter
P38	Gergely Takács	Analysis of commercial and public compound databases by self_organizing maps	View on twitter
P39	Morgan Thomas	Towards integrating deep generative models with structure_based design	View on twitter
P40	Hao Tian	What is hidden behind allostery? An integrated framework to decipher key components in AuLOV dimerization	View on twitter
P41	Alain Vaucher	Learning how to do chemical reactions from data	View on twitter
P42	Alexander van Teijlingen	Beyond tripeptides _ two_step active machine learning for very large datasets	View on twitter
P43	James Wallace	eApps – enabling a predict first culture for computational medicinal chemistry	View on twitter
P44	withdrawn
P45	Yuanqing Wang	Bayesian active drug discovery via deep graph kernel learning	View on twitter
P46	Robbie Warringham	DigitalGlassware: structuring and contextualising chemical outcomes for faster discovery	View on twitter
P47	withdrawn
P48	Jerome Wicker	AIScape: a machine learning platform for activity and ADME predictions	View on twitter

Some of the presenters have also recorded 2 min lightning presentation describing their work, these are available on the RSC CICAG YouTube channel.

Day 1 (odd numbered posters) https://youtu.be/ikbrrnjOvdc

Day 2 (even numbered posters) https://youtu.be/tf8cGodlWfU

Enjoy!!

 

The heavily oversubscribed 3rd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry will taking place next week 28th-29th September 2020 Twitter hashtag - #AIChem20.

This is now an online virtual event, this has required an immense amount of reorganisation behind the scenes and significant expenditure. This would not have been possible without the generous support of the event sponsors. AstraZeneca and MSD and the exhibitors CCDC, Concept Life Sciences, IKTOS, Liverpool ChiroChem, Mcule, o2h discovery.

Some of the exhibitors have kindly provided videos describing their work, why not have a browse.

IKTOS

Liverpool ChiroChem

Mcule

o2h discovery

If you are at the meeting they will also be able to talk to you directly at the breakout session at the end of each day.

 

The current global pandemic means that more events are moving online, here are details of a few that have been sent to me

Dotmatics User Symposium | Cambridge 2020 14th & 15th October Details and Registration.

KNIME Introduction to Working with Chemical Data October 12 - 16, 2020 details and registration.

Virtual RDKit UGM 6-8 October 2020 details and registration.

16th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop 2-3 November 2020 details

Open Chemical Science 9 - 13 November 2020 details.

 

Registration is open!!

• Event 3rd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry
• Dates Monday-Tuesday, 28th-29th September 2020
• Format A virtual event
• Organisers RSC BMCS and RSC CICAG (Royal Society of Chemistry’s Biological and Medicinal Chemistry Sector, and Chemical Information and Computer Applications Group)
• Websites https://www.maggichurchouseevents.co.uk/bmcs. Also https://www.rsc.org/events/detail/42785/3rd-rsc-bmcs-rsc-cicag-artificial-intelligence-in-chemistry
• Twitter #AIChem20

Synopsis.
Artificial Intelligence is presently experiencing a renaissance in development of new methods and practical applications to ongoing challenges in Chemistry. Following the successes of two “Artificial Intelligence in Chemistry” meetings in 2018 and 2019, we are pleased to announce that the Biological & Medicinal Chemistry Sector (BMCS) and Chemical Information & Computer Applications Group (CICAG) of the Royal Society of Chemistry are once again organising a conference to present the current efforts in applying these new methods. The meeting will be held over two days and combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry

The Call for Abstracts is Open.
Applications for both oral and poster presentations are invited. Posters will be displayed during a dedicated poster session and, at the time of submission, applicants are asked if they wish to provide a two-minute lightning oral presentation. The closing date for all submissions is Friday, 31st July.

There will be a mix of plenary and keynote talks as well as poster sessions with some lightning poster talks. There will also be exhibitor sessions, and we are currently exploring options for providing breakout rooms for discussions.

Confirmed Speakers
Teaching neural network to attach and detach electrons from molecules
Keynote: Olexandr Isayev, Carnegie Mellon, US

DNA-encoded small molecules libraries meet machine learning
Keynote: Patrick Riley, Google, US

Artificial neural network enhanced synthesis and retrosynthesis prediction
Esben Jannik Bjerrum, AstraZeneca, SE

Machine learning for free energy calculations
Hannah Bruce McDonald, Memorial Sloan Kettering Cancer Center, US

Data driven representations for predicting molecular properties: benchmarking and applications in generative chemistry
Jessica Lanini, Novartis, CH

Using machine learning for molecular dynamics simulations
Sereina Riniker, ETH Zürich, CH

Registration Participation is free of charge, although registration is required so we can ensure the numbers are covered by the virtual meeting software license:
- online via this link (no payment required) I

AI - second announcement

 

There is currently much discussion about how access to data, information, knowledge and the software tools essential for 21st century chemical science research can be increased and simplified while ensuring that quality is maintained. Significant progress is being made, but the myriad of policies, repositories, standards, sources, tools and subscription models is at the same time complicating the landscape.

To address the many questions concerning the rapidly evolving open research landscape, towards the end of last year (before Covid-19), the CICAG Committee started to plan a series of three one-day events in November 2020, covering open access publishing, open data and open source software. The aim was to examine the benefits, risks and likely future developments and their impact on research. The aim hasn’t changed but, due to Covid-19, the events will now be run as a series of online webinars to take place over five days, from 9-13 November 2020. CICAG have decided to make them free of charge - this has been possible because the cost of running online events is much less than for face-to-face meetings.

For further information and to register see:

• Open Access Publishing: https://www.rsc.org/events/detail/43178/open-access-publishing-for-chemistry
• Open Data: https://www.rsc.org/events/detail/43179/open-data-for-chemistry
• Open Source Software: https://www.rsc.org/events/detail/43180/workshop-on-open-source-tools-for-chemistry

 

The Royal Society of Chemistry’s Chemical Information and Computer Applications Group (CICAG) is organising a series of three one-day events with the theme “Open Chemical Science” on 11-13 November 2020. Venue: RSC, Burlington House, London, United Kingdom To find out more and to register, visit the web pages for the events:

• Open Access Publishing for Chemistry: https://www.rsc.org/events/detail/43178/open-access-publishing-for-chemistry
• Open Data for Chemistry: https://www.rsc.org/events/detail/43179/open-data-for-chemistry
• Workshop on Open-Source Tools for Chemistry: https://www.rsc.org/events/detail/43180/workshop-on-open-source-tools-for-chemistry

Submissions of abstracts for oral or poster presentations are invited for the "Open Access Publishing for Chemistry" and "Open Data for Chemistry" days. The submission forms, information about deadlines and the submission process are on the web pages above. Please contact Gillian Bell, cicageventsmanager@gmail.com, with any enquiries.

A number of bursaries are available to support registration and travel costs for postgraduate students, the retired and those on career breaks. An application form is available on this page and further information regarding travel grants available for RSC members can be found at: www.rsc.org/awards-funding/funding/#funding-options.

* If it is not possible to run the meetings at Burlington House due to Covid-19, they will be held as webinars or online events.

 

More details here https://www.soci.org/events/scirsc-workshop-on-computational-tools-for-drug-discovery

 

Whilst I'm not a big user of Fortran I know that the Fortran on a Mac page is one of the most frequently accessed pages so I thought I'd mention this.

I was just sent details of an upcoming meeting on Fortran.

FortranCon 2020, the first international conference targeting the Fortran programming language, will take place on July 2-4, 2020, in Zürich, Switzerland.

The FortranCon 2020 is organized in two full days with speaker presentations (2. and 3. July) and a half-day workshop (4. July)

In recent years Fortran has seen a series of new standards, improving the language in regards to object-oriented, parallel and general-purpose programming. This has spurred the development of several new projects written in and for Fortran, helping the Fortran programmers - in particular, the scientific community - to modernize their code and make it more maintainable.

The call for abstracts is open https://tcevents.chem.uzh.ch/event/12/abstracts/.

Comments on the Covid-19 situation:

Even before the current pandemic we've planned to enable virtual participation (for both speakers and participants). In case the current situation persists, the conference will be held completely virtually.

 

Andreas Bender circulated this listing around the Cambridge Cheminformatics Network and I thought I'd pass it on.

Positions

UK

Senior Computational Chemist The University of Manchester https://www.linkedin.com/jobs/view/1368449905/

Senior Computational Chemist Sygnature, Nottingham https://www.linkedin.com/jobs/view/1356257398

Research Associate - Using Gene Expression Data for Compound Safety Assessment Cambridge University https://www.ch.cam.ac.uk/job/22351

PostDoc Fellow - AI, knowledge graph & networks in drug discovery AstraZeneca, Cambridge https://www.linkedin.com/jobs/view/1330746187

Postdoctoral Data Scientist - AI in Drug Design The Beatson Institute for Cancer Research Glasgow https://jobs.newscientist.com/en-gb/job/1401669675/postdoctoral-data-scientist-ai-in-drug-design/

Bioinformatics Analyst DIOSVax, Cambridge https://www.linkedin.com/jobs/view/1349281847/

Computational Postdoctoral Fellow - Cancer Drug Combinations Sanger Institute, Hinxton https://www.linkedin.com/jobs/view/1387749574

Europe

Ph.D. candidate (f/m/d) in "Computational method development for bulk and single cell RNAseq of inflammatory skin diseases" TU Muenchen https://portal.mytum.de/jobs/wissenschaftler/NewsArticle20190701100233

2 Open positions: PhD student and Lecturer; focus on AI/machine learning on large-scale data Uppsala University, Sweden https://pharmb.io/blog/recruitment-phd-lecturer-2019/

Events

25 July 2019 (webinar) BioCompute: A Standardized Method to Communicate Bioinformatic Workflow Information and Ease Organizational Burden https://www.eventbrite.com/e/us-epa-national-center-for-computational-toxicology-communities-of-practice-tickets-64532545581

4 September 2019, 4pm Cambridge Cheminformatics Network Meeting Chemistry Department, Cambridge http://www.c-inf.net

25 September 2019 Chemistry Networks Events https://www.eventbrite.co.uk/e/chemistry-networks-2019-focus-on-ai-and-machine-learning-tickets-62298582738

27 November 2019 (to be confirmed) "In Silico Toxicology" Meeting King's College Cambridge (if you are interested to either present at this event or to attend please let me know and I will keep you posted, more also in the next newsletter)

 

I was just looking through the delegate registrations for the 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Meeting taking place in Cambridge, UK 2nd to 3rd September 2019. We now have significantly more registrations than the first meeting, participants are coming from 16 different countries and whilst the UK and US predominate there are many participants from the rest of Europe and even some from Japan and Korea. There are 90 different organisations represented and I'm delighted to see there are over 20 student attendees, many from overseas. A number of students are presenting posters and the lineup of people taking part in the flash poster session can be found here.

Registration is still open for what looks like what will be another outstanding meeting.

A few people have said they are planning a visit to Cambridge for a holiday around the meeting and have asked for suggestions of things to do. Visit Cambridge is a good place to start.

 

The 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry meetings is filling up fast, however there are still 6 bursaries unallocated. The closing date for applications is 15 July. The bursaries are available up to a value of £250, to support registration, travel and accommodation costs for PhD and post-doctoral applicants studying at European academic institutions.

You can find details here https://www.maggichurchouseevents.co.uk/bmcs/AI-2019.htm.

Twitter hashtag - #AIChem19

 

I ran a poll last week asking "In which area is Artificial Intelligence likely to most impact Chemistry?" And we now have the results.

Whilst Molecular Design was the most popular choice it was interesting to see that all options were well supported. This suggests that there are opportunities for artificial intelligence to have an impact in many facets of chemistry. I'm delighted to see this since this was part of the thinking behind the AI in Chemistry meeting and I think the line up of speakers will have something for everyone.

2nd RSC-BMCS / RSC-CICAG, Artificial Intelligence in Chemistry, Monday-Tuesday, 2nd to 3rd September 2019. Fitzwilliam College, Cambridge, UK. #AIChem19

Synopsis
Artificial Intelligence is presently experiencing a renaissance in development of new methods and practical applications to ongoing challenges in Chemistry. Following the success of the inaugural “Artificial Intelligence in Chemistry” meeting in 2018, we are pleased to announce that the Biological & Medicinal Chemistry Sector (BMCS) and Chemical Information & Computer Applications Group (CICAG) of the Royal Society of Chemistry are once again organising a conference to present the current efforts in applying these new methods. The meeting will be held over two days and will combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry.

Programme (draft)

Monday, 2nd September
08.30
Registration, refreshments
09.30
Deep learning applied to ligand-based de novo design: a real-life lead optimization case study
Quentin Perron, IKTOS, France
10.00
A. Turing test for molecular generators
Jacob Bush, GlaxoSmithKline, UK
10.30
Flash poster presentations
11.00
Refreshments, exhibition and posters
11.30
Presentation title to be confirmed
Keynote: Regina Barzilay, Massachusetts Institute of Technology, USA
12.30
Lunch, exhibition and posters
14.00
Artificial intelligence for predicting molecular Electrostatic Potentials (ESPs): a step towards developing ESP-guided knowledge-based scoring functions
Prakash Rathi, Astex Pharmaceuticals, UK
14.30
Molecular transformer for chemical reaction prediction and uncertainty estimation
Alpha Lee, University of Cambridge, UK
15.00
Drug discovery disrupted - quantum physics meets machine learning
Noor Shaker, GTN, UK
15.30
Refreshments, exhibition and posters
16.00
Application of AI in chemistry: where are we in drug design?
Christian Tyrchan, AstraZeneca, Sweden
16.30
Presentation title to be confirmed
Anthony Nicholls, OpenEye Scientific Software, USA
17.30 Close
18.45 Drinks reception
19.15 Conference dinner

Tuesday, 3rd September
08.30
Refreshments
09.00v Deep generative models for 3D compound design from fragment screens
Fergus Imrie, University of Oxford, UK
09.30
DeeplyTough: learning to structurally compare protein binding sites
Joshua Meyers, BenevolentAI, UK
10.00
Discovery of nanoporous materials for energy applications
Maciej Haranczyk, IMDEA Materials Institute, Spain
10.30
Refreshments, exhibition and posters
11.00
Deep learning for drug discovery
Keynote: David Koes, University of Pittsburgh, USA
12.00
Networking lunch, exhibition and posters
14.00
Presentation title to be confirmed
Olexandr Isayev, University of North Carolina at Chapel Hill, USA
14.30
Dreaming functional molecules with generative ML models
Christoph Kreisbeck, Kebotix, USA
15.00
Refreshments, exhibition and posters
15.30
Presentation title to be confirmed
Keynote: Adrian Roitberg, University of Florida, USA
16.30
Close

You can get more information and register here https://www.maggichurchouseevents.co.uk/bmcs/AI-2019.htm.

Workshop on Computational Tools for Drug Discovery (with SCI).
10 April 2019, The Studio, Birmingham.
https://www.soci.org/events/scirsc-workshop-on-computational-tools-for-drug-discovery

Details of the workshops

Attendees will be able to choose from 4 of 6 sessions.

Optibrium Guided multi-parameter optimisation of 2D and 3D SAR

In this workshop, we will explore the concept of multi-parameter optimisation (MPO) and its application to quickly target high-quality compounds with a balance of potency and appropriate absorption, distribution, metabolism and excretion (ADME) properties. We will further illustrate how this concept can be combined with an understanding of 2D and 3D structure-activity relationships (SAR) to guide the design of new, improved compounds.

The workshop will be based on practical 'hands-on' examples using our StarDrop™ software and all participants will get a 1-month free trial license to use StarDrop following the workshop. For more information on StarDrop, please visit our website or watch some videos of StarDrop in action at www.optibrium.com/community/videos.

Cresset Next generation structure-based design with Flare

Learn how simple structure-based design can be within small molecule discovery projects. The workshop will cover ligand design in the protein active site, Electrostatic Complementarity™ maps and scores, ensemble docking of ligands with Lead Finder, calculations of water stability and locations using 3D-RISM, energetics of ligand binding using WaterSwap and use of Python extensions. Applications you will use: Flare™ , Lead Finder™.

Dotmatics Data visualisation and analysis with Dotmatics

Dotmatics offers a comprehensive scientific software platform for knowledge management, data storage, enterprise searching and reporting. The focus of the workshop will be the Dotmatics visualisation and data analysis software in small molecule drug discovery workflows around compound selection from vendor catalogues and analysis of lead optimisation datasets as typically found in drug discovery.

BioSolveIT Fast – Visual – Easy – computer-aided drug design for all chemists

In this workshop you will learn - hands-on - to use modern software for hit-finding, hit-to-lead and lead optimization. We will walk you around the drug discovery cycle and show you: how to assess your protein and discover a binding site; how simple modifications to the bound molecule affect the binding affinity; how to replace a scaffold or explore sub-pockets for improved binding; how to keep all your key ADME-parameters in check, while you optimize your lead; and last but not least how to quickly find new starting points in a giant 3.8 billion vendor catalog of compounds ready for purchase.

Instead of dry theory, we will explain those use cases based on real-world scenarios and interesting targets such as Thrombin, BTK, Endothiapepsin and BRD4. Bring your own laptop to try this out for yourself right away and receive the software as well as a free trial license on top. The Software tools are called:

SeeSAR – "modeling for all chemists" and REAL Space Navigator – "the world’s largest searchable catalog of compounds on demand".

Knime An interactive workflow for hit list triaging

In this workshop I will introduce a workflow built using the open source KNIME Analytics Platform for doing hit-list triaging and selecting compounds for confirmatory assays or other followup testing. We will use a real-world HTS dataset and work through reading the data in, flagging molecules that are likely to have interfered with the assay, manual "rescue" of compounds removed by the filters, and selecting a compound subset that covers the chemical diversity of the hits yet still allows learning some SAR from subsequent experiments. Participants will be provided with both the dataset and the workflow used during the workshop so that they can adapt it to their own needs.

ChemAxon Computational intelligence driven drug design

The most recent era of vast data sources, rapid data processing and model building enables drug designers to propose high quality structures in ideation phase in lean ("fail-early") discovery cycles. The goal of this workshop is to demonstrate an integrated system (Marvin Live) to:

freely create, store and manage ideas utilize computational models such as phys-chem properties, 3D alignment, predictive models (created in KNIME) exploit existing evidences (MMP, various data sources) during design session. The dynamic plugin system facilitates balancing attributes through comparison and triage of hypothetical compounds on a single interface.

 

Meetings for 2019 that CICAG (http://www.rsccicag.org) is involved with.

Workshop on Computational Tools for Drug Discovery (with SCI).
10 April 2019, The Studio, Birmingham.
https://www.soci.org/events/scirsc-workshop-on-computational-tools-for-drug-discovery A great opportunity to gets hands on training to get you started on a variety of important software tools. All software and training materials required for the workshop will be provided for attendees to install and run on their own laptops and use for a limited period afterwards.

Eighth Joint Sheffield Conference on Chemoinformatics, The Edge, University of Sheffield, UK, Monday 17th – Wednesday 19th June, 2019..
https://cisrg.shef.ac.uk/shef2019/ CICAG are really delighted to be sponsoring this meeting.

AI in chemistry (with RSC-BMCS).
Two-day meeting to be held in Cambridge on 2nd and 3rd September 2019. Fitzwilliam College
https://www.maggichurchouseevents.co.uk/bmcs/AI-2019.htm First very successful meeting in London was heavily oversubscribed, closing date for oral abstracts is 31 March and Posters 5 July.

Post-grad Cheminformatics/CompChem symposium, Wednesday 4th Sept 2019 Cambridge Chemistry Dept.
Opportunity for Post-grads to meet and present their work. Keep the date free, meeting details to be published soon, Cambridge Cheminformatics Network meeting will immediately follow the meeting so why not make a day of it.

20 years of Ro5 (with RSC-BMCS).
Wednesday, 20th November 2019, Sygnature Discovery, BioCity, Nottingham, UK.
It has been over 20 years since Lipinski published his work determining the properties of drug molecules associated with good solubility and permeability. Since then, there have been a number of additions and expansions to these “rules”. There has also been keen interest in the application of these guidelines in the drug discovery process and how these apply to new emerging chemical structures such as macrocycles. This symposium will bring together researchers from a number of different areas of drug discovery and will provide a historical overview of the use of Lipinski’s rules as well as look to the future and how we use these rules in the changing drug compound landscape. Details will be on https://www.maggichurchouseevents.co.uk/bmcs/ in the near future.

 

In June 2018 the First RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry meeting was held in London. This proved to enormously popular, there were more oral abstracts and poster submissions than we had space for and was so over-subscribed we could have filled a venue double the size.

Planning for the second meeting is now in full swing, and it will be held in Cambridge 2-3 September 2019.

Event : 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry
Dates : Monday-Tuesday, 2nd to 3rd September 2019
Place : Fitzwilliam College, Cambridge, UK
Websites : Event website, and RSC website.

Twitter #AIChem19

Applications for both oral and poster presentations are welcomed. Posters will be displayed throughout the day and applicants are asked if they wished to provide a two-minute flash oral presentation when submitting their abstract. The closing dates for submissions are:

• 31st March for oral and
• 5th July for poster

Full details can be found on the Event website,

 

Molecular Graphics and Modelling Society Young Modellers’ Forum 2018.

To encourage young molecular modellers at the beginning of their careers, the MGMS invites PhD students who wish to present their work on any aspect of computational chemistry, cheminformatics, or computational biology at the 2018 Young Modellers’ Forum. Other members of the modelling community are are strongly encouraged to attend this event as it is your opportunity to see these talented young modellers and to assist us in the evaluation of the prizes. There is also the chance to discuss the talks afterwards in the pub

Abstract submission 5th October 2018

Date: Friday, 30th November, 2018 Venue: Room QA063, Queen Ann Court, The Old Naval College, Greenwich Location: Details of how to get to the campus can be found at http://www2.gre.ac.uk/about/travel/greenwich.

 

The first announcement of a meeting to be held next year.

RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Friday, 15th June 2018 Royal Society of Chemistry at Burlington House, London, UK.
Twitter hashtag - #RSC_AIChem

Artificial Intelligence is presently experiencing a renaissance in development of new methods and practical applications to ongoing challenges in Chemistry. We are pleased to announce that the Biological & Medicinal Chemistry Sector (BMCS) and Chemical Information & Computer Applications Group (CICAG) of the Royal Society of Chemistry are organising a one-day conference entitled Artificial Intelligence in Chemistry to present the current efforts in applying these new methods. We will combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry.

Applications for oral and poster presentations are welcomed. Posters will be displayed throughout the day and applicants will be asked if they would like to provide a two-minute flash oral presentation when submitting their abstract. Closing dates are 31st January for oral and 13th April for poster submissions.

More details here http://www.maggichurchouseevents.co.uk/bmcs/AI-2018.htm.

 

FINAL PROGRAMME

Booking Reminder! The 3rd Tony Kent Strix Annual Lecture - FREE Event - Friday October 20th 2017

In 2016 the UK eInformation Group (UKeiG), in partnership with the International Society for Knowledge Organisation UK (ISKO UK), the Royal Society of Chemistry Chemical Information and Computer Applications Group (RSC CICAG) and the British Computer Society Information Retrieval Specialist Group (BCS IRSG) was delighted to announce that the winner of the prestigious Tony Kent Strix Award was Maristella Agosti, Professor in Computer Science, Department of Information Engineering at the University of Padua, Italy. The Award is given in recognition of an outstanding practical innovation or achievement in the field of information retrieval.

Professor Agosti has built a world-wide reputation for her work in many aspects of information retrieval and digital libraries. She was one of the first people to work in information retrieval in Italy where she acted as a catalyst for creating a vibrant and internationally recognised IR research community.

Her 2017 Strix Lecture will be given at The Geological Society, Burlington House, Piccadilly, London during the afternoon of Friday 20th October.

The 2017 Tony Kent Strix Award winner will also be announced during the afternoon.

* This is a FREE event, open to everyone, BUT advance bookings ARE required. Please book your place by emailing Gary Horrocks at: ukeig.enquiries@gmail.com * Full programme details:
1.30 Registration
2.00 Doug Veal - Chairman's welcome
2.10 - A presentation from Alan Gilchrist
Title: 'Reflections: Some thoughts on the past, present and future of Information Retrieval'
(Doug and Alan are founding members of the Working Group that initiated the Award, first presented in 1998.)
2.45 - Questions & Discussion
3.00 - Tea & coffee
3.45 Maristella Agosti - The Tony Kent Strix Annual Memorial Lecture
Title: Behind the Scenes of Research and Innovation

Abstract: We often excel in producing scientific achievements, but at times turning those achievements into innovation and technology transfer can be a tall order. Furthermore, even though we may document our findings well in scientific publications and reports, we are far less accomplished and proficient in documenting and explaining how the complex process of transforming scientific results into innovation has been performed and proven successful. In general, most of the knowledge of this transfer process remains only with those taking part in it, while certain aspects such as the time and context when the transfer took place may be rich in lessons to be learnt and provide opportunities for future teaching in diverse fields. This talk addresses the complex process of transforming research outcomes into innovation using some relevant examples in the fields of information retrieval and digital libraries.

4.30 Questions & discussion

5.00 Meeting closes

The Annual Lecture series is sponsored by Google.

For more information about UKeiG and the Tony Kent Strix Award visit:

http://tinyurl.com/ybytwgkz

 

Chemical Structure Representation: What Would Dalton Do Now? should be an interesting meeting looking at the different way we represent structures. Thursday 22 June 2017 Department of Chemistry, University of Liverpool, Liverpool L69 7ZD.

A few of the lecture titles that caught my eye:

• Biology: bigger models, bigger confusion
• Extracting Medicinal Chemistry Knowledge by a secure Matched Molecular Pair Analysis Platform: standardization of SMIRKS enables knowledge exchange
• Indescribable structure: finding words for the future
• InChIs are part of the solution
• Chemical structure representation challenges encountered when curating the CSD
• Chemical Structure Representation of Inorganic Salts and Mixtures of Gases: A Newer System of Chemical Philosophy

Apparently Tours of the new Central Teaching Hub at the University of Liverpool will also be available. Poster deadline 22 May.

There is also another meeting coming up later this month which could be of wide interest.

 

Back in March 2015, Apple Inc announced ResearchKit, a novel open-source framework intended to help medical researchers to easily create apps for medical studies. Since then there have been a number of mobile apps created to make use of this framework and a few have now made it into the literature, “Back on Track”: A Mobile App Observational Study Using Apple’s ResearchKit Framework DOI was designed to help understand decision making in patients with acute anterior cruciate ligament (ACL) ruptures. The Asthma Mobile Health Study, a large-scale clinical observational study using ResearchKit DOI enabled prospective collection of longitudinal, multidimensional data (e.g., surveys, devices, geolocation, and air quality) in a subset of users over the 6-month study period. The Mole Mapper Study, mobile phone skin imaging and melanoma risk data collected using ResearchKit DOI Skin cancer research is particularly amenable to this approach, as phone cameras enable self-examination and documentation of mole abnormalities that may signal a progression towards melanoma.

At the end of last year the RSC CICAG ran a one day meeting looking a mobile apps in chemistry. With the Spring meeting of the ACS in San Francisco starting today I'd be interested in hearing about any new Mobile apps for chemistry. You can download the app for the meeting here.

The ACS Mobile Meeting Application is your full-featured guide to manage your experience at the 253rd ACS National Meeting & Exposition in San Francisco, CA (April 2-6, 2017).

You can browse mobile science apps for iOS here.

 

What do the following have in common.

O=C(C)Oc1ccccc1C(=O)O

InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

UNII R16CO5Y76E

ChemSpider 2157

acetylsalicylic acid

They are all representation of the well known chemical Aspirin.

Structure representation, including the electronic storage of structures and reactions to enable effective information searching, retrieval and display, has become more challenging as the number, diversity and complexity of structures which can be elucidated has increased over time. This meeting will explore current and future challenges and possible solutions to overcome them. In addition, subject matter experts will anticipate how developments in these areas will bring opportunities and benefits to research and innovation in the future.

Chemical Structure Representation: What Would Dalton Do Now. 22 June 2017 10:00-16:30, Liverpool, United Kingdom Full details of the meeting

 

This was a joint meeting Organised by SCI's Fine Chemicals Group and RSC's Chemical Information and Computer Applications Group. Held at Imperial War Museum, Duxford, UK, on Wednesday 12 October 2016. This was an excellent meeting and the conference centre at Duxford was superb, many participants arrived early to have a wander around the historic collection of aeroplanes.

Read full report.

 

This is a joint meeting Organised by SCI's Fine Chemicals Group and RSC's Chemical Information and Computer Applications Group. To be held at Imperial War Museum, Duxford, UK, on Wednesday 12 October 2016.

There is an interesting line up of speakers and exhibitors and a chance to have a look around the aerospace museum. More details and the booking form are here https://www.soci.org/Events/Display-Event?EventCode=FCHEM481.

 

Here is the meeting report for the Chemistry on Mobile Devices: Create, Compute, Collaborate conference that was held yesterday. Organized by RSC CICAG.

Mobile devices are now ubiquitous, there are now estimated to be over two billion SMART phones and tablets in use globally. Each with the computing power to handle most of a chemists needs. The aim of the meeting was to look at the many ways that mobile devices could become the chemist’s essential companion. From searching and consuming content, to performing computational calculations and providing interactive visualizations. From electronic notebooks to devices accessing Cloud based resources.

Nice of Apple to chose to release the iPhone 7 after the meeting :-)

I’ve just heard that the poster deadline for the Cheminformatics for Drug Design: Data, Models & Tools meeting organised by SCI's Fine Chemicals Group and RSC's Chemical Information and Computer Applications Group has been extended.

Imperial War Museum, Duxford, UK Wednesday 12 October 2016

Full details are available here https://www.soci.org/Events/Display-Event?EventCode=FCHEM481

Sounds an excellent meeting and you will have a chance to look around the aircraft at the Duxford Imperial War Museum.

 

An interesting conference organised by RSC Chemical Information and Computer Applications Group 7 September 2016 10:00-16:30, Cambridge, United Kingdom

Mobile devices are now ubiquitous: there are estimated to be over two billion smart phones and tablets in use globally, each with the computing power to handle most of a chemist's needs. The meeting will explore the many ways that mobile devices could become the chemist's essential companion, from consuming content to performing computational calculations, from electronic notebooks to devices accessing cloud-based resources, and much more.

More details

http://www.rsc.org/events/detail/22602/chemistry-on-mobile-devices-create-compute-collaborate

 

A joint meeting Organised by SCI's Fine Chemicals Group and RSC's Chemical Information and Computer Applications Group

More Details and booking form

 

An interesting meeting for anyone who is interested the storing, exchange of chemicals, names or identifiers.

What’s in a Name:  Terminology and Nomenclature the unsung heroes of open innovation

21st October 2014
CICAG and ITaaU one Day Meeting
RSC, Burlington House, London

Introduction & Keynote
10.00 Registration and tea/coffee
10.30 Welcome. Representative from the Royal Society of Chemistry
10.40 Introduction. Jeremy Frey, University of Southampton

10.45 Keynote presentation: What's in a Name? Possibly Death and Taxes! Richard Hartshorn, University of Canterbury, Christchurch, New Zealand; Past President, IUPAC Division of Chemical Nomenclature and Structure Representation

Nomenclature Challenges for the 21st Century
11.25 Extended Structures, Crystallography and Polymers – Challenges. Clare Tovee, Cambridge Crystallographic Data Centre
11.45 Naming Polymers – Buy One Get One Free. Richard Jones, Emeritus Professor of Polymer Science, University of Kent; UK National Representative, IUPAC Polymer Division
12.05 The Importance of Chemical Identifier Standards in the Pharmaceutical Industry. Colin Wood, Enterprise Information Architect, R&D IT, GlaxoSmithKline
12.25 Discussion
12.45 Lunch

The Impact of Computers and the Web
13.30 The Web – What is the Issue? Egon Willighagen, Department of Bioinformatics, Maastricht University
13.50 Health and Safety and the Semantic Web. Mark Borkum, Department of Chemistry, University of Southampton
14.10 Defining Chemical Classes in OWL-based English for ChEBI. Janna Hastings, EBI
14.30 The IUPAC Green Book – Unit's Dictators Source Book? Jürgen Stohner, Zürich University of Applied Sciences; IUPAC Commission on Physicochemical Symbols, Terminology, and Units (Comm. I.1)
14.50 Reaction InChI – Distilling the Essence of a Chemical Transformation. Jonathan Goodman, University of Cambridge and Jeremy Frey, University of Southampton
15.10 Discussion
15.30 Tea/coffee

15.50 Keynote presentation: From Chaos Comes Order – Managing Data in Open Source Drug Discovery. Matthew Todd, University of Sydney

16.30 Discussion and RSC/CICAG Role
16.50 Meeting closes