khohcho / QM_and_MD_Toolkits_for_CADD Star 1 Code Issues Pull requests Open-source QM/MD toolkits for Computer-Aided Drug Design (CADD): interaction fingerprint analysis, trajectory mining, and molecular visualization. molecular-dynamics computational-chemistry drug-design mdanalysis protein-ligand-interactions cadd prolif Updated Jul 23, 2026 Python
daniil-a-baranov / ppi-fingerprints Star 1 Code Issues Pull requests Consensus-based visualisation of protein–protein interactions from MD trajectories visualization bioinformatics molecular-dynamics protein-protein-interactions computational-structural-biology prolif Updated Jun 17, 2026 Python
RahulRoktim / AutoDock-Pipeline Star 0 Code Issues Pull requests Automated pocket-guided molecular docking and protein–ligand interaction analysis pipeline using AutoDock Vina, P2Rank, Meeko, and ProLIF. python bioinformatics computational-chemistry drug-discovery rdkit protein-ligand-interactions virtual-screening cadd molecular-docking autodock-vina p2rank prolif Updated Jul 24, 2026 Python