Workshop on Computational Tools for Drug Discovery (with SCI).
10 April 2019, The Studio, Birmingham.
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.
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.
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: email@example.com *
Full programme details:
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:
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.
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.
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.
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
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
15.50 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