Workshop on Open-Source Tools for Chemistry

22 July 2021 14:00-16:00, United Kingdom

These workshops offer a unique opportunity for attendees to try out a range of open-source software packages for themselves with expert tuition in different aspects of chemistry. Attendees will be able to choose from sessions covering accessing online resources; data processing and visualisation; ligand and structure-based design, or computational chemistry. All software and training materials required for the workshop will be provided for attendees to install and run on their own computers.

There are six two-hour sessions in this series, which will be run on Zoom. All workshops are free to attend, but registration is required.

OPIG (Oxford Protein Informatics Group) Antibody Modelling Tools with Charlotte Deane, University of Oxford
The OPIG Antibody Suite V2.0 is a collection of informatics tools and databases, including CoV-AbDab, the coronavirus antibody database:  More information about the antibody modelling tools can be found here: 

Further sessions in the series:

19 August 2021
An Introduction to Cheminformatics, Data Analysis and Machine Learning with Pat Walters, Relay Therapeutics and blogger at
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 dataset
23 September 2021
Web Apps for Fragment-Based Drug Discovery, Fragalysis and More with Rachael Skyner, Diamond Light Source
More information about fragalysis at Diamond can be found here: and 
21 October 2021
KNIME Workshop with Daria Goldmann, KNIME
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. The software can be downloaded through this link:
16 November 2021
Protein Data Bank Workshop
The Protein Data Bank ( archives information about the 3D shapes of proteins, nucleic acids, and complex assemblies that help students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis to health and disease. This workshop coincides with the PDB’s 50th anniversary.
18 November 2021
Mol* Workshop
Mol* is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data. More information can be found here:


United Kingdom

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