protein-ligand-interactions topic

This repository contains the code for the work on protein-ligand interaction with GNNs and XAI

AndMastro

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on Gi...

rxdock

Protein target prediction using random forests and reliability-density neighbourhood analysis

lhm30

Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"

XieResearchGroup

Open source code for DyScore

YanjunLi-CS

Flexible Artificial Intelligence Docking

NRGlab

Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch

lucidrains

PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data

huankoh

Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"

zaixizhang

Implementation of PocketGen: Generating Full-Atom Ligand-Binding Protein Pockets

zaixizhang