Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
Interaction Fingerprints for protein-ligand complexes and more
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Plausibility checks for generated molecule poses.
Official repo of the modular BioExcel version of HADDOCK
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
This repository has been integrated in https://github.com/DeepRank/deeprank2
FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)
Official repository for the Deep Docking protocol
📐 Symmetry-corrected RMSD in Python
PandaDock: Physics based Molecular Docking with GNN Scoring
Pose checks for 3D Structure-based Drug Design methods
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
🔥 PyTorch implementation of GNINA scoring function for molecular docking
Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Reports)
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