AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization

AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization

Abstract We here present AutoGrow4, an open-source program for semi-automated computer-aided drug discovery. AutoGrow4 uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds. It is a useful tool for generating entirely no...

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Bibliographic Details
Main Authors: Jacob O. Spiegel, Jacob D. Durrant
Format: Article
Language:English
Published: BMC 2020-04-01
Series:Journal of Cheminformatics
Subjects:
Autogrow
Genetic algorithm
Computer-aided drug design
Virtual screening
PARP-1
Online Access:http://link.springer.com/article/10.1186/s13321-020-00429-4

Internet

http://link.springer.com/article/10.1186/s13321-020-00429-4

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