Autogrow

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Description

AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds. AutoGrow4 is a useful tool for generating entirely novel drug-like molecules and for optimizing preexisting ligands.

Availability

version 4.0.3


Use

module add autogrow-4.0.3

RunAutogrow.py --help

Documentation

https://durrantlab.pitt.edu/autogrow4/

Licence

Public

Program manager

meta@cesnet.cz

Homepage

https://durrantlab.pitt.edu/autogrow4/