Snapshot of the Pack: Isosteric transform library

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Pack Details

Title Isosteric transform library
Items 1
Created by Insilicoconsulting
Created at 13:23:39 on Monday, 27 April 2020
Last updated at 13:29:56 on Monday, 27 April 2020

Description

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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