Chemical Structure Representation: What Would Dalton Do

Now?

22 June 2017

Panel Session

How to join the group

When you renew your Royal Society of Chemistry membership you can choose “Chemical Information and Computer Applications Group” (group 86) as one of your groups to be a member of. 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).
PREVIOUS MEETINGS

Previous Meetings

Chemical Information and Computer Applications Group previous events on RSC

website

Open Chemical Science - Free Online Webinars and Workshops

November 2020 The Royal Society of Chemistry’s Chemical Information and Computer Applications Group (CICAG) is organising a series of online webinars and workshops with the theme “Open Chemical Science” on 9-13 November 2020. These events will examine the opportunities, benefits, risks and likely future developments associated with open chemistry. The themed two-hour webinars scheduled throughout the week of 9-13 November are as follows: 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 Tools: https://www.rsc.org/events/detail/43180/workshop-on-open-source-tools- for-chemistry

Open Access Publishing

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

Open-Source Software Tools

DataWarrior workshop by Isabelle Giraud

DataWarrior combines dynamic graphical views and interactive row filtering with chemical intelligence. Scatter plots, box plots, bar charts and pie charts not only visualize numerical or category data, but also show trends of multiple scaffolds or compound substitution patterns. This workshop is an introductory tutorial, DataWarrior can be downloaded here http://www.openmolecules.org/datawarrior/download.html.

PyMOL workshop by Garrett Morris

PyMOL is a comprehensive software package for rendering and animating 3D structures, in particular biomolecules. Website https://pymol.org/2/ You can install PyMOL via Conda https://www.anaconda.com/distribution/ or Miniconda: https://docs.conda.io/en/latest/miniconda.html https://anaconda.org/psi4/pymol or https://omicx.cc/2019/05/26/install-pymol-windows/ or PyMOL from GitHub: https://github.com/schrodinger/pymol-open-source

Using GoogleCoLab workshop by Jan Jensen

Colaboratory, or "Colab" for short, allows you to write and execute Python in your browser, with Zero configuration required. Initial notebook: https://colab.research.google.com/drive/1t2ED9woH_cTOhCiiUZZzrTIUUfwsSds5?usp=sharing Final notebook: https://colab.research.google.com/drive/1rJOE6RNTCjByMqR-L3B7tZtwML3nIQVf?usp=sharing

ChEMBL workshop by Anna Gaulton

ChEMBL is a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs. This workshop is an introductory tutorial. Website https://www.ebi.ac.uk/chembl/

Fragalysis workshop by Rachel Skyner

Fragalysis (fragment analysis) is a web-based platform for fragment-based drug discovery (https://fragalysis.diamond.ac.uk/viewer/react/landing/). It’s initial use case is focussed around the fragment screening experiment at Diamond. This workshop is an introductory tutorial.

Knime workshop by Greg Landrum

KNIME Analytics Platform is the open source software for creating data science. Intuitive, open, and continuously integrating new developments, KNIME makes understanding data and designing data science workflows and reusable components accessible to everyone. This workshop is an introductory tutorial. Knime can be downloaded here https://www.knime.com/downloads.

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RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry

September 2020 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

SCI-RSC Online Workshops on Computational Tools for Drug Discovery

May/June 2020 All scientists working in drug discovery need tools and techniques for handling chemical information. These webinars offer a unique opportunity for delegates to try out a range of software packages for themselves with expert tuition in different aspects of pre-clinical drug discovery. Attendees will be able to choose from sessions covering data processing and visualisation; ligand and structure-based design, or ADMET prediction run by the software providers. 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 after each webinar. Twenty Years of the Rule of Five 20 November 2019 It has been over twenty 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 looking to the future and how we use these rules in the changing drug compound landscape. 2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry 2 September 2019 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.

SCI / RSC-CICAG Workshop on Computational Tools for Drug Discovery

10 April 2019 All scientists working in drug discovery need tools and techniques for handling chemical information. This workshop offered a unique opportunity to try out a range of software packages for themselves with expert tuition in different aspects of pre-clinical drug discovery. The SCI and Chemical Information & Computer Applications Group (CICAG) of the Royal Society of Chemistry organised a one-day meeting entitled Workshopon Computational Tools for Drug Discovery.All software and training materials required for the workshop were provided for attendees to install and run on their own laptops and use for a limited period afterwards.

RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry

15 June 2018 Artificial Intelligence is presently experiencing a renaissance in development of new methods and practical applications to ongoing challenges in Chemistry. We were pleased to announce that the Biological & Medicinal Chemistry Sector (BMCS) and Chemical Information & Computer Applications Group (CICAG) of the Royal Society of Chemistry organised a one-day conference entitled Artificial Intelligence in Chemistry which presented the current efforts in applying these new methods. We combined aspects of artificial intelligence and deep machine learning methods to applications in chemistry.

Dial-a-Molecule Meeting: Predicting Reaction Outcomes

26 March 2018 This one day meeting, brought together chemists, engineers, computer scientists, mathematicians and data scientists from both academic and commercial backgrounds to provide a symposium and discussion forum looking at prediction of chemical reaction outcomes through data analysis and acquisition. In particular we aimed to identify the barriers currently preventing us from being able to predict reaction outcomes and to propose next steps.

Chemical Structure Representation: What Would Dalton Do Now?

22 June 2017 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 explored current and future challenges and possible solutions to overcome them.

Cheminformatics for Drug Design: Data, Models and Tools

12 October 2016 Cheminformatics is a dynamic and rapidly evolving field which is at the heart of modern drug design. This meeting allowed medicinal chemists and scientists involved in drug design to meet and discuss the latest developments and best practices. Topics discussed included decision-making using data and models, drug design tools for medicinal chemists, software for sharing ideas and collaboration.

Chemistry on Mobile Devices: Create, Compute, Collaborate

7 September 2016 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 explored 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.

Measurement, Information and Innovation: Digital Disruption in the Chemical

Sciences

20 October 2015 This meeting addressed the challenges, opportunities and issues that arise through the digital transformation of laboratory work. It was organised by two RSC Interest Groups, the Automation and Analytical Management Group (AAMG) and the Chemical Information and Computer Applications Group (CICAG).

From Big Data to Chemical Information

22 April 2015 This meeting explored the problems of data overload, opportunities that large data sets can present, and potential IT solutions to help chemists obtain information and knowledge from data repositories. Files

What's in a Name? The Unsung Heroes of Open Innovation: Nomenclature and

Terminology

21 October 2014 With the rise of wide-scale participation in open innovation supported by the internet and web, nomenclature and terminology standards are again prime movers in the advance of chemical sciences. Co-sponsored by the RCUK Digital Economy programme, "What's in a Name? The Unsung Heroes of Open Innovation: Nomenclature and Terminology" was a one-day meeting about communication of chemical knowledge, the efficient exchange of ideas, and the way in which computers and the internet can most appropriately advance chemical understanding and innovation. Files

New Developments in Chemical Information: 'Best Practice'

3 July 2013 A one day course for information scientists, librarians, researchers and anyone with an interest in Chemistry consisting of a series of presentations providing an impartial and critical overview of Chemical Information products/services, given by specialists. Files

The Future is Bright, the Future is …

15 May 2012 As existing or future chemical information specialists, we have a unique set of skills. In addition to further our careers, we need to develop our core capabilities, market our services and deliver value to our organisations. This meeting examines the possible directions and opportunities within the information profession, enabling us to identify how we should evolve to meet future challenges. Files

The Future Information Needs of Pharmaceutical and Medicinal Chemistry

28 November 2011 An interesting and thought provoking day where an excellent selection of speakers from the world of chemical information discuss some of the new tools already in use, and their research and thoughts for how the scientist and information professional of the future will utilize pharmaceutical and medicinal chemistry information. Files
Chemical Information and Computer Applications Group