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.
This repository has been integrated in https://github.com/DeepRank/deeprank2
Official repo of the modular BioExcel version of HADDOCK
FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)
Official repository for the Deep Docking protocol
📐 Symmetry-corrected RMSD in Python
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
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Computational Chemistry Workflows
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