amber-mmgbsaEnd-to-end guide for running MM/GBSA binding free energy calculations using AmberTools/Amber on a pre-existing receptor–ligand complex without molecular dyna...
smiles-to-dockingComplete virtual screening workflow converting SMILES to 3D SDF, preparing ligands/receptors to PDBQT, running batch AutoDock Vina docking, ranking affinitie...