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Drug Design
6 repositories
SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily automatize and scripted.
An open library to work with pharmacophores.