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Created: 2020-04-27 13:23:39 | Last updated: 2020-04-27 13:29:56
This Isostere pack contains files where isosteric transforms have been generated from a variety of sources and equivalent chemical descriptors.For example one can generate a measure of CDK molecular complexity (branching and ring order add complexity) and then find fragments , frequently occurring R-groups or small molecules that have same value. This naturally leads to well known isosteres, amongst others.
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Creates a virtual library of SMILES codes for all possible combinations of Ugi products based on lists of SMILES of starting materials in a Google Spreadsheet. Uses Rajarshi Guha's web service.
Can someone create a Taverna workflow that does this?
Created: 2008-12-04
Credits:
Jean-Claude Bradley
