Electrostatic and shape similarity workshop
The latest RSC CICAG Open-Source Tools for Chemistry workshop
23 June 2022 Scoring of shape and ESP similarity (Ester Heid)
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 github.com/hesther/espsim, doi.org/10.26434/chemrxiv-2021-sqvv9-v3. 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.
Whilst comparing molecules using 1D or 2D descriptors is well known, most molecules are three dimensional, as are biomolecule binding sites. The comparison of molecular shapes and electrostatics is particularly challenging and this workshop is a perfect introduction. Come along and you have a chance to ask questions directly.