In User: Insilicoconsulting


Name: Insilicoconsulting

Joined: Tuesday 26 February 2013 07:18:55 (UTC)

Last seen: Saturday 16 September 2023 16:14:43 (UTC)

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Datamining, algorithms, entrepreneurship, drug discovery, research.

Field/Industry: Drug Discovery

Occupation/Role(s): Cheminformatician, Bioinformatician


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Pack Isosteric transform library

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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