Open-Source Tools for Chemists

23 June 2022 14:00-16:00


These workshops offer a further opportunity for attendees to try out a range of open-source software packages for themselves with expert tuition in different aspects of chemistry. All software and training materials required for the workshop will be provided for attendees to install and run on their own computers.

This is the final session in this series, which will be run on Zoom. All workshops are free to attend, but registration is required.

Scoring of shape and ESP similarity 
with Esther Heid, Technical University of Vienna

Electrostatic effects along with volume restrictions play a major role in enzyme and receptor recognition. Evaluating electrostatic and shape similarities of pairs of molecules such as proposed versus known ligands can therefore be valuable indicators of prospective binding affinities. This workshop will demonstrate how to compute electrostatic and shape similarities using the open-source tool ESP-Sim (, Available options for comparing electrostatics will be discussed interactively on selected examples of public datasets, along with advice on embedding and aligning molecules prior to computing similarities.

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