Projects with CITATION.cff

Updated 11 months ago

📐 Symmetry-corrected RMSD in Python

cadd computational-biology computational-chemistry computer-aided-drug-design docking drug-discovery molecular-docking rmsd symmetry

Updated 11 months ago

🔥 PyTorch implementation of GNINA scoring function for molecular docking

deep-learning docking drug-discovery gnina pytorch pytorch-ignite scoring-functions

Updated 11 months ago

Interaction Fingerprints for protein-ligand complexes and more

cheminformatics docking drug-design drug-discovery mdanalysis molecular-dynamics rdkit

Updated 11 months ago

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space

chemical-space cheminformatics docking drug-design genetic-algorithm optimization-algorithms rdkit vina

Updated 22 days ago

Official repo of the modular BioExcel version of HADDOCK

bioinformatics complexes docking integrative-modeling modelling proteins utrecht-university workflows

Updated 11 months ago

Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

docking medicinal-chemistry protein-ligand

ecosyste.ms