Autogrow
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.
License
Public
Usage
Upcoming modulesystem change alert!
Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.
You can test the new version now by adding a line
source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules
to your script before loading a module. Then, you can list all versions of autogrow and load default version of autogrow as
module avail autogrow/ # list available modules module load autogrow # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail autogrow
and choose explicit version you want to use.
RunAutogrow.py --help
Documentation
https://durrantlab.pitt.edu/autogrow4/