Previous Meetings

RSC CICAG Structural Representation Meeting Burlington House

London

8 April 2026 A one-day conference on Chemical Structure Representations will bring together researchers from academia, industry, and software development to explore how we encode, interpret, and leverage molecular structures in modern chemical science. From classical line notations and connection tables to graph neural networks, learned embeddings, and foundation models, the meeting will examine how representation choices shape prediction, design, synthesis planning, data integration, and regulatory communication. Talks will span cheminformatics, computational chemistry, AI/ML, structural biology, and drug discovery, with an emphasis on practical impact, interoperability, and reproducibility. By connecting experts in theory, algorithms, and application, the conference aims to catalyse new ideas and collaborations around one of the most fundamental questions in digital chemistry: how we represent molecules determines what we can discover.

RSC CICAG RSC SERAC Analyticode 2026

16 March 2026 The life sciences sector is rapidly evolving as automation, advanced analytics, and computational chemistry converge to deliver faster, more efficient, and more sustainable research. This one-day event brings together scientific and technical leaders to showcase how these technologies are reshaping discovery while significantly reducing reagent use, waste, and environmental impact. This one-day conference brings together leaders in laboratory automation, analytical sciences, digital innovation, and computational chemistry to explore the practical and strategic steps required to build the lab of the future - one that delivers scientific excellence while meaningfully improving environmental impact. Focus Areas Sustainable Lab Automation: Miniaturisation, robotics, and workflow optimisation that lower reagent and consumables use. Analytical Innovation: High-sensitivity, low-volume analytical methods that increase insight while reducing waste. Computational Chemistry & AI: Predictive modelling and in-silico design approaches that minimise unnecessary experiments. Digital & Data Integration: Connecting automation, analytics, and modelling to build efficient, low-waste R&D ecosystems. Sustainability Metrics: Practical frameworks for measuring and communicating environmental impact.

SCI-RSC Workshop on Computational Tools for Drug Discovery 2025

8 April 2025, Leeds, United Kingdom All scientists working in drug discovery need tools and techniques for handling chemical information. This workshop offers 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 afterwards. This is an in-person event and an excellent opportunity for delegates to network. Workshop providers include: Medchemica, OpenEye, CDD Vault, CCDC, and Schrodinger.

8th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry

22 September 2025 - 24 September 2025, Cambridge, United Kingdom Artificial Intelligence is experiencing a renaissance in the development of new methods and practical applications to ongoing challenges in Chemistry. Following the successes of six annual “Artificial Intelligence in Chemistry” meetings starting in 2018, we are pleased to announce that the Chemical Information & Computer Applications Group (CICAG) and Biological & Medicinal Chemistry Sector (BMCS) of the Royal Society of Chemistry are once again organising a conference to present the current advances in AI and machine learning in Chemistry. The meeting will be held over two and half days and combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry. The programme will include a mixture of keynote talks, panel discussion, oral presentations, flash presentations, posters and opportunities for open debate, networking and discussion.

Molecular Simulations for Chemistry

14 June 2024 09:30-17:00, London, UK The meeting will cover methodologies and applications of molecular simulations to a broad range of topics relevant to the pharmaceutical, energy and materials sectors for chemical applications; across academia and industry. The list of speakers will be confirmed shortly, and abstracts for poster presentations will be welcome.

7th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry

16 September 2024 12:00 - 18 September 2024 17:00, Cambridge, United Kingdom Artificial Intelligence is experiencing a renaissance in the development of new methods and practical applications to ongoing challenges in Chemistry. Following the successes of five annual “Artificial Intelligence in Chemistry” meetings starting 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 advances in AI and machine learning in Chemistry. The meeting will be held over two days and combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry. The programme will include a mixture of keynote talks, panel discussion, oral presentations, flash presentations, posters and opportunities for open debate, networking and discussion. UK QSAR Autumn 2023 Meeting 14 September 2023 10.00 - 16.00, Liverpool, United Kingdom 6th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry 4 September 2023 09:00 - 5 September 2023 17:00, Cambridge, United Kingdom Artificial Intelligence is experiencing a renaissance in the development of new methods and practical applications to ongoing challenges in Chemistry. Following the successes of four annual “Artificial Intelligence in Chemistry” meetings starting 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 advances in AI and machine learning in Chemistry. The meeting will be held over two days and combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry. The programme will include a mixture of keynote talks, panel discussion, oral presentations, flash presentations, posters and opportunities for open debate, networking and discussion. Solutions in Science - Molecular Characterisation 4th-6th July in Cardiff 2023 The Solutions in Science (SinS) Conference and Exhibition will take place on the 4th-6th July in Cardiff 2023 and will be the premier analytical meeting in 2023 for laboratory scientists in the UK. SinS was originally conceived out of a desire to amalgamate many of the Royal Society of Chemistry’s Special Interest Group meetings into one larger and more comprehensive meeting. SinS will showcase a complementary and diverse range of analytical topics which will allow for improved networking and collaboration between RSC interest groups and other learned and like-minded communities. The SinS oral programme will highlight scientific solutions and will present delegates with the latest research, techniques, instruments, and applications from Industry and academia. The Solutions in Science meeting will be of value to laboratory and analytical scientists who have an interest and work in the fields of food, water or environmental analysis, toxicology, the separation sciences and or spectroscopy. Running alongside the SinS conference, the SinS exhibition will give attendees the chance to discuss applications and technology with solution providers with plenty of other networking opportunities with fellow delegates. SCI-RSC Workshop on Computational Tools for Drug Discovery 2022 November 2022 All scientists working in drug discovery need tools and techniques for handling chemical information. This workshop offers a unique opportunity 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 afterwards. 5th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry September 2022 Artificial Intelligence is experiencing a renaissance in the development of new methods and practical applications to ongoing challenges in Chemistry. Following the successes of four annual “Artificial Intelligence in Chemistry” meetings starting 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 advances in AI and machine learning in Chemistry. The meeting will be held over two days and combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry. The programme will include a mixture of keynote talks, panel discussion, oral presentations, flash presentations, posters and opportunities for open debate, networking and discussion. Ultra-Large Chemical Libraries August 2022 A decade ago a chemical library of a million compounds was considered large but over the last few years there has been a period of continuous growth in the size of both physical and virtual chemical libraries. As the libraries have grown the conventional search technologies have become unsustainable and new technologies are needed. This meeting looked at the challenges and solutions used to design, create, compare and search these ultra-large chemical libraries.

Workshops on Open-Source Tools in Chemistry

Spring - Summer 2022 Scoring of shape and ESP similarity June 2022 Evaluating electrostatic and shape similarities of pairs of molecules such as proposed versus known ligands can therefore be valuable indicators of prospective binding affinities. KLIFS May 2022 Kinase–Ligand Interaction Fingerprints and Structures database (KLIFS), is a structural kinase database that systematically collects and processes all structures of the catalytic kinase domain. PDBe KnowledgeBase May 2022 This workshop explores the Protein Data Bank in Europe Knowledge Base (PDBe-KB https://www.ebi.ac.uk/pdbe/) resource and its tools for the investigation, analysis, and interpretation of biomacromolecular structures.

PDB Workshop 2

November 2021 wwPDB Validation: Assessing the Quality of PDB structures John Berrisford, Protein Data Bank in Europe How to Interpret the Quality of a PDB Structure using the wwPDB validation report - tutorial David Armstrong/John Berrisford/Jack Turner, Protein Data Bank in Europe 3D Visualisation of PDB Data with the Mol* viewer - James Tolchard, Protein Data Bank in Europe Impact of AI and Future of PDB Data: Next Generation PDB Archive - Sameer Velankar, Protein Data Bank in Europe Round Table Discussion - Sameer Velankar, Protein Data Bank in Europe Stephen K. Burley, RCSB Protein Data Bank

PDB Workshop 1

November 2021 History of the Protein Data Bank (PDB) and the Worldwide PDB Stephen K. Burley, RCSB Protein Data Bank PDBx/mmCIF Data Standard and PDB Data Deposition with OneDep Ezra Peisach and Jasmine Young, RCSB Protein Data Bank Small Molecules in the PDB -talk + tutorial Chenghua Shao, RCSB Protein Data Bank OneDep Tutorial - Jasmine Young and Ezra Peisach

Knime Workshop - Clustering

October 2021

Web Apps for Fragment-Based Drug Discovery, Fragalysis and More

Web apps for fragment-based drug discovery. September 2021

An introduction to cheminformatics, data analysis and machine learning

August 2021 A hands-on workshop on building and validating ML models, including: - Initial exploratory data analysis - ML model building - Model evaluation - Making predictions on a larger data set http://practicalcheminformatics.blogspot.com

OPIG (Oxford Protein Informatics Group) antibody modelling tools

July 2021 The OPIG Antibody Suite V2.0 is a collection of informatics tools and databases, including CoV-AbDab, the coronavirus antibody database: https://academic.oup.com/bioinformatics/article/37/5/734/5893556 More information about the antibody modelling tools can be found here: https://www.blopig.com/blog/2020/09/what-can-you-do-with-the-opig-antibody-suite-v2-0/

Advanced DataWarrior

June 2021 The previous very popular introductory workshop brought DataWarrior to a new, wider audience, this workshop highlights advanced features, macros and other topics that were brought up by users.

Molecular Docking with GNINA 1.0

May 2021 The use of docking to predict ligand binding to a receptor is now well established, this workshop will cover docking and structure-based virtual screening, with an introduction to the theory followed by practical examples. The slides for the Molecular Docking with GNINA 1.0 workshop are here and the Jupyter notebook here. Greg Landrum, T5 Infromatics & ETH Zurich April 2021 Possibly the most important step in model or database building is data curation. This workshop will deal with chemical structure validation and standardisation.

ChimeraX

March 2021 This session provides an introduction to ChimeraX for visualizing proteins, ligands and X-ray and electron microscopy maps. Install ChimeraX beforehand (https://www.rbvi.ucsf.edu/chimerax/) and follow along as we look at nanobody binding to SARS-CoV-2 spikes (https://www.rbvi.ucsf.edu/chimerax/data/nanobody- feb2021/nanobody.html).

AI3SD Winter Seminar Series: AI 4 Proteins

April 2021 This seminar forms part of the AI3SD Winter Seminar Series and is also the first in the AI3SD and RSC-CICAG AI 4 Proteins Series. Machine learning for biological sequence design – Dr Lucy Colwell (University of Cambridge) Machine learning applications for macro-molecular X-ray crystallography at Diamond – Dr Melanie Vollmar (Diamond)

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