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Issue 5, 2016
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Systematic design of analogs of active compounds covering more than 1000 targets

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Abstract

A computational methodology is presented for the systematic design of analogs. The approach is applicable to large data sets. Series of structurally related compounds are automatically detected, core structures and substituents isolated, novel core-substituent combinations enumerated, and synthetically accessible analogs identified. Compared to active compounds sharing the same core structure, virtual analogs often contain new substitution sites and chemical features. The methodology has been applied to compounds active against more than 1000 targets and has yielded nearly two million well-defined virtual analogs. A database comprising these analogs is made freely available as a resource for candidate selection and chemical exploration.

Graphical abstract: Systematic design of analogs of active compounds covering more than 1000 targets

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Supplementary files

Article information


Submitted
17 Dec 2015
Accepted
15 Feb 2016
First published
24 Feb 2016

Med. Chem. Commun., 2016,7, 859-863
Article type
Research Article

Systematic design of analogs of active compounds covering more than 1000 targets

D. Dimova and J. Bajorath, Med. Chem. Commun., 2016, 7, 859
DOI: 10.1039/C5MD00585J

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