Macs in Chemistry

Insanely Great Science

2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry

 

The 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry is now over, two intensive days of presentations and posters. Many thanks for all who took part and made it such a successful event.

Special mention to the Poster prize winners.

P17 by Jenke Scheen of the University of Edinburgh Entitled: "Improving the accuracy of alchemical free energy methods by learning correction terms for binding energy estimates"

P6 by Adam Green of the University of Leeds Entitled: "Activity-directed discovery of inhibitors of the p53/MDM2 interaction: towards autonomous functional molecule discovery"

P3 by Ya Chen of the University of Hamburg Entitled: "NP-Scout: machine learning approach for the identification of natural products and natural product-like compounds in large molecular databases"

If you want to browse through the Twitter feeds search for the #AIChem19 hashtag.

Many of the presentations are now available in pdf format on the meeting website.

We are already thinking about a possible 3rd meeting, and any feedback would be much appreciated.

Comments

2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry

 

AI-webpage-image

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.


Comments

Support for attending meetings

 

Just finished the RSC CICAG committee meeting and one of the discussion items was support for people to attend conferences and meetings. CICAG is committed to supporting attendance at our meetings in as many ways as possible. We always ensure that the venue supports wheelchair access and that any meals accommodate any dietary requirements that have been gathered on registration.

We offer student bursaries to help cover registration, travel, and accommodation if required. These are detailed on the individual conference pages. If you are making a particularly lengthly journey and need additional help please get in touch and we will see what we can do to help.

There are also travel grants Travel grants both for students and early career scientists https://www.rsc.org/ScienceAndTechnology/Funding/division-travel-grants/index.asp to attend conferences or workshops.

A recent addition are awards for carers https://www.rsc.org/campaigning-outreach/campaigning/incldiv/grants-for-carers/ caring responsibilities are wide and varied, but they can sometimes be hard to balance alongside attending conferences.

If you have any other suggestions feel free to email cicagrsc@gmail.com

Upcoming meetings

2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Website
Twenty Years of the Rule of Five Website.

Comments

In which area is Artificial Intelligence likely to most impact Chemistry, the results are in

 

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

pollResults

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.


Comments

RSC Elections

 

Voting for the Royal Society of Chemistry 2019 elections is now open and you should have been notified.

This year, they are holding elections for the following positions:

  • RSC President (one vacancy)
  • Elected Trustees (three vacancies)
  • Elected member of Professional Standards Board (one vacancy)
  • President of Analytical Division (one vacancy)
  • President of Chemistry Biology Interface Division (one vacancy)
  • President of Education Division (one vacancy)
  • President of Environment, Sustainability and Energy Division (one vacancy)
  • Elected member of Analytical Division Council (two vacancies)
  • Elected member of Education Division Council (two vacancies)
  • Elected member of Environment, Sustainability and Energy Division Council (two vacancies)
  • Elected member of Faraday Division Council (two vacancies)
  • Elected member of Materials Chemistry Division Council (two vacancies)
  • Elected member of Organic Division Council (two vacancies)

Voting closes at 17:00 (UK time) on Friday 21 June 2019 so I'd urge you to vote ASAP.

On a personal note.

David Rees is standing for RSC President, I've known David for many years and I can't think of a better person to lead the RSC in these uncertain times. A really top class scientist with an excellent career in Drug Discovery, whilst maintaining contacts with academic research and holding important roles within the RSC.


Comments

CICAG meetings 2019

 

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.

Comments

Workshop on Computational Tools for Drug Discovery

 

Registration opened just before Christmas and apparently there were a number of people sign up over the festive period. Remember there are a limited number of places and it is first come first served.

Registration and full details are here.

Computational Tools Flyer

This workshop is intended to provide expert tutorials to get you started and show what can be achieved with the software.

Comments

Workshop on Computational Tools for Drug Discovery

 

In many companies/institutions/universities new arrivals are presented with a variety of desktop tools with little or no advice on how to use them other than "pick it up as you along". This workshop is intended to provide expert tutorials to get you started and show what can be achieved with the software.

The tutorials will be given a series of outstanding experts Christian Lemmen (BioSolveIT), Akos Tarcsay (ChemAxon), Giovanna Tedesco (Cresset), Dan Ormsby (Dotmatics) Greg Landrum (Knime ) and Matt Segall (Optibrium), you will be able to install the software packages on you own laptops together with a license to allow you to use it for a limited period after the event.

Registration and full details are here.

Computational Tools Flyer



Comments

RSC CICAG Interest Group

 

Royal Society of Chemistry members will be getting their annual subscription details around now. Can I remind people that your membership entitles you to membership of up to THREE Interest Groups. Apparently only around 25% take advantage of this option so I'd urge you to have a look at the groups available

In particular I'd like to highlight:-

86 Chemical Information and Computer Applications Group

The Chemical Information and Computer Applications Group (CICAG) is one of the RSC’s many member-led Interest Groups, which exist to benefit RSC members and the wider chemical science community, and to meet the requirements of the RSC’s strategy and charter. The storage, retrieval, analysis and preservation of chemical information and data are of critical importance for research, development and education in the chemical sciences. All chemists, and everybody else who works with chemical substances, need tools and techniques for handling chemical information.

If you have already submitted your form you can make a request to join a group via email (membership@rsc.org) or telephone (01223 432141).

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If you want to find out more about CICAG activities the newsletters are available here and if you have ideas for future activities feel free to contact the committee.


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RSC CICAG webite

 

The Chemical Information and Computer Applications Group (CICAG) is one of the RSC’s many member-led Interest Group. The new website is now live, http://www.rsccicag.org

Why not have a browse around and let us know what else you would like to see included.

RSC_LOGO_CI+CAG_A4_PRINT


Comments

Chemical Information and Computer Applications Group (CICAG) website

 

The new RSC CICAG website is now live http://www.rsccicag.org why not have a look and provide suggestions and feedback.

RSC_LOGO_CI+CAG_A4_PRINT

The Chemical Information and Computer Applications Group (CICAG) is one of the RSC’s many member-led Interest Groups, which exist to benefit RSC members and the wider chemical science community.

Also provides links to the social media feeds (Twitter, LinkedIn etc.)



Comments

The Royal Society of Chemistry Chemical Information and Computer Applications Group (CICAG) Winter Newsletter is now available Online

 

The Winter 2017-18 edition of the CICAG Newsletter has been published and can be downloaded from the Newsletters webpage.

Features in this edition which may be of interest include: * Details of CICAG's upcoming Artificial Intelligence in Chemistry meeting * 30th Anniversary celebration of the Catalyst Science Discovery Centre and a look at the scientific history and achievements of the area * Tony Kent Strix Award and Annual Lecture 2017 and eLucidate from UKeiG * Other CICAG planned and proposed meetings along with other upcoming conferences and events * Meeting reports * Book reviews * News from Infochem and CAS * A review of the latest chemical information news and developments

PhD Student and Post-Doc Conference Bursaries

Did you know that most CICAG sponsored meetings have a number of bursaries available for PhD and post-doctoral students? Normally up to a value of £250, these awards help to cover registration and travel costs. Preference will be given to members of the RSC (and meeting co-sponsors if applicable), especially those who are selected to give posters.

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


Comments

RSC CICAG Membership

 

If you are a Royal Society of Chemistry member renewing your annual mebership, can I remind you that your membership entitles you to membership of up to THREE Interest Groups. Apparently only around 25% take advantage of this option so I'd urge you to have a look at the groups available.

In particular

86 Chemical Information and Computer Applications Group

The Chemical Information and Computer Applications Group (CICAG) is one of the RSC’s many member-led Interest Groups, which exist to benefit RSC members and the wider chemical science community, and to meet the requirements of the RSC’s strategy and charter.

If you have already submitted your form you can make a request to join a group via email (membership@rsc.org) or telephone (01223 432141).

The first announcement of a CICAG/BMCS 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

Comments

RSC CICAG Membership

 

Royal Society of Chemistry members will be getting their annual subscription details around now. Can I remind people that your membership entitles you to membership of up to THREE Interest Groups.

Scan3

I'd urge you to make use of them, in particular:-

86 Chemical Information and Computer Applications Group

Update

Currently it seems Members who wish to change/join interest groups and divisions currently need to request this via email (membership@rsc.org) or telephone (01223 432141).

The Chemical Information and Computer Applications Group (CICAG) is one of the RSC’s many member-led Interest Groups, which exist to benefit RSC members and the wider chemical science community, and to meet the requirements of the RSC’s strategy and charter.

Scope and Aims

The storage, retrieval, analysis and preservation of chemical information and data are of critical importance for research, development and education in the chemical sciences. All chemists, and everybody else who works with chemical substances, need tools and techniques for handling chemical information.

CICAG works to:

  • Support users of chemical information, data and computer applications and advance excellence in the chemical sciences
  • Inform RSC members and others of the latest developments in these rapidly evolving areas
  • Promote the wider recognition of excellence in chemical information and computer applications at this level.

CICAG also organises a number of meetings each year at which members get reduced rates. Details of previous meetings are here.

You can also follow CICAG on Twitter https://twitter.com/RSC_CICAG or LinkedIn https://www.linkedin.com/groups/1989945.

twitterCICAG


Comments

CICAG Summer newsletter

 

The 2017 Summer Newsletter is now available for download.

This includes reports from the scientific meetings supported, and details of potential future meetings, together with news items that might be of interest to members of RSC CICAG interest group.

The Chemical Information and Computer Applications Group (CICAG) is one of the RSC’s many member-led Interest Groups.

The aims of the group are:-

  • support users of chemical information, data and computer applications and advance excellence in the chemical sciences
  • inform  RSC members and others of the latest developments in these rapidly evolving areas;
  • promote the wider recognition of excellence in chemical information and computer applications at this level.

If you are an RSC member who is interested in joining the group contact the membership team


Comments

The Tony Kent Strix Award

 

UKeiG presents the Tony Kent Strix Award in partnership with the International Society for Knowledge Organisation (ISKO UK) and the British Computer Society Information Retrieval Specialist Group (BCS IRSG). The award is sponsored by the Royal Society of Chemistry Chemical Information & Computer Applications Group.

The UK electronic information Group (UKeiG) is now seeking 2017 nominations for this prestigious award.

The Tony Kent Strix Award is given in recognition of an outstanding practical innovation or achievement in the field of information retrieval in its widest sense, including search and data mining, for example. This could take the form of an application or service, or an overall appreciation of past achievements from which significant advances have emanated. The award is open to individuals or groups from anywhere in the world.

The deadline for nominations is Thursday 31st August 2017.

Nominations should be for achievement that meets one or more of the following criteria:

  • A major and/or sustained contribution to the theoretical or experimental understanding of the information retrieval process
  • Development of, or significant improvement in, mechanisms, a product or service for the retrieval of information, either generally or in a specialised field
  • Development of, or significant improvement in, easy access to an information service
  • Development and/or exploitation of new technologies to enhance information retrieval
  • A sustained contribution over a period of years to the field of information retrieval for example, by running an information service or by contributing at national or international level to organisations active in the field.

Key characteristics that the judges will look for in nominations are innovation, initiative, originality and practicality.

The information to be supplied in the nomination should comprise:

  • The name, institutional address and qualifications of the nominee
  • A brief biography (not more than one page of A4)
  • A relevant bibliography (i.e. not comprehensive but including the key publications relevant to the nomination)
  • A justification for the nomination, of not more than one page of A4, showing clearly which of the Strix award criteria the nominee meets and how the criteria are met
  • Additional material (e.g. letters of support - letters from past winners would be especially valuable).

It is possible that the Award Committee will request additional information from the nominators for those nominees considered suitable candidates for the award.

Nominations for the 2017 award should reach the judges by Thursday August 31st 2017 and be emailed to:

John Wickenden – Hon. Secretary UKeiG secretary.ukeig@cilip.org.uk
cc-ed to Gary Horrocks - UKeiG administrator admin@ukeig.org.uk
cc-ed to Sue Silcocks – Hon. Treasurer UKeiG treasurer.ukeig@cilip.org.uk


Comments

RSC Chemical Information and Computer Applications Group survey on Social Media Channels

 

The Royal Society of Chemistry Chemical Information and Computer Applications Group (CICAG) are conducting a survey to find out more about the way that scientists use the various social media channels.

The survey is very short and feedback would be appreciated from everyone, you don't have to be a member of the RSC (or CICAG) to contribute.

The survey can be found here https://www.surveymonkey.co.uk/r/YSYFRDP.

The Chemical Information and Computer Applications Group (CICAG) is one of the RSC’s many member-led Interest Groups.


Comments

Royal Society of Chemistry Twitter Poster Conference

 

The Royal Society of Chemistry Twitter Poster Conference is an online event held entirely over Twitter to bring members of the scientific research community together to share their research, network and engage in scientific debate. Building upon the success of the previous two Analytical Science Twitter Poster Conferences, the 2017 poster conference encompassed all areas of the chemical sciences. The conference reached the scientific research community around the world, achieving 1,650 contributors, 6,473 tweets, an audience of 2,770,749 and 11,841,519 total impressions.


Comments

RSC Membership

 

Royal Society of Chemistry members will be getting their annual subscription details around now. Can I remind people that your membership entitles you to membership of up to THREE Interest Groups. I'd urge you to make use of them, in particular:-

33 Biological and Medicinal Chemistry Sector
86 Chemical Information and Computer Applications Group.

IMG_1339

Reduced subscription rates are also available to:

Full time postgraduate students (including PGCE students) – £19 Low income members with an income below £26,000 per annum – Fellow £74, Member £65, Associate £39, Affiliate £41 Retired members – Fellow £74, Member £65, Associate £39, Affiliate £41


Comments

Chemistry on Mobile Devices: Create, Compute, Collaborate: Meeting Report

 

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 :-)


Comments

Chemistry on Mobile Devices: Create, Compute, Collaborate

 

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


Comments

RSC Undergraduate Research Bursaries

 

The RSC's Undergraduate Research Bursaries are now open for 2016 entries, seeking talented chemical sciences students to undertake a research placement this summer.

These research bursaries are to fund short (6-8 weeks) summer research projects for undergraduate chemistry students in the middle years of their course. The purpose of the awards is to give experience of research to undergraduates with research potential and to encourage them to consider a career in scientific research.

The bursary is worth £200 per week (£210 in London) for up to 8 weeks to cover a defined research placement.

The deadline for applications is 21 February 2016.

Please note that, for the first time, in 2016 CICAG will be funding one student bursary for research work which falls into one or more of the following areas: cheminformatics, chemical information, chemical data management, chemistry data analytics, applications of computational chemistry.

For more information about guidelines, eligibility criteria, award conditions, and the application form please see the Undergraduate Research Bursaries web page http://www.rsc.org/Education/HEstudents/undergraduate-bursary.asp

Any questions should be directed to the Under Graduate Bursaries team (see link on the Undergraduate Research Bursaries web page linked to above).


Comments

RSC CICAG

 

If you are renewing your Royal Society of Chemistry subscription remember your membership covers up to three interest groups. If you are interested in cheminformatics you might be interested in the Chemical Informations and Computer Applications group.

I'm on the committee and we have a couple of interesting meeting in the planning stage.

Comments

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

 

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

Comments