Python3 translation of AutoDockTools
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
pythonic interface to virtual screening software
Predict protein-ligand and catalytic pockets and perform molecular docking of a specific ligand to each predicted pocket.
A deep learning framework for molecular docking
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Interface for AutoDock, molecule parameterization
Open Drug Discovery Toolkit
AutoDock for GPUs and other accelerators
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