Low-cost host-guest conformer generation
Fully automated docking pipeline (can be run in distributed environments)
Comprehensive benchmarking of protein-ligand structure prediction methods
pythonic interface to virtual screening software
OCdocker is a docking automation suite with scoring functions consensus based on ML
A Python-based library to perform IFD and MMGBSA calculations on different targets using a polypharmacological approach.
A Python package for molecular docking
CNN-based protein-ligand scoring function.
Dok2any is a small Python package designed to convert dok files generated by LeDock molecular docking software, a non-standard chemical structure file format unique for LeDock, to various other chemical structure formats using Openbabel.
Generate customized voxel representations of protein-ligand complexes using GPU.
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
