| OpenMolecules |
DataWarrior |
|
√ |
open-source
cheminformatics
application; includes several data analysis and visualization methods
such as clustering, phys-chem property calculations, large-scale similarity
calculations, dimensionality reduction, etc. |
http://www.openmolecules.org/datawarrior/ (ref 70) |
| |
| MayaChem |
MayaChem Tools |
√ |
√ |
open-source package for
property computation, library enumeration, R-group decomposition,
Python scripts for PyMOL plug-ins, etc. |
http://www.mayachemtools.org/ (ref 71) |
| |
| KNIME |
KNIME |
√ |
|
open-source software for
data science innovation; create workflows in GUI-like pipeline pilot |
https://www.knime.com/ |
| |
| AutoDock |
AutoDock Vina |
|
√ |
open-source
suite of automated
docking tools; designed to predict how small molecules, such as substrates
or drug candidates, bind to a receptor of known 3D structure |
http://vina.scripps.edu/ (ref 72) |
| |
| Open Drug Discovery Toolkit |
ODDT |
√ |
|
open-source modular toolkit
written in Python for cheminformatics and chemical modeling |
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-015-0078-2 (ref 73) |
| |
| Source Forge |
Python Prescription (PyRx) |
√ |
√ |
virtual screening software
for computational drug discovery; screen libraries against potential
targets; includes docking wizard (uses AutoDock Vina) and built on
Python |
https://pyrx.sourceforge.io/ |
