Dock ligands into a receptor with AutoDock Vina: build PDBQT files (Open Babel/RDKit), set the grid box, run vina, parse/rank poses by affinity and RMSD. Use for molecular docking, virtual screening, redocking a co-crystal ligand, or PDB/SMILES to PDBQT conversion.
Dock ligands into a receptor with AutoDock Vina: build PDBQT files (Open Babel/RDKit), set the grid box, run vina, parse/rank poses by affinity and RMSD. Use for molecular docking, virtual screening, redocking a co-crystal ligand, or PDB/SMILES to PDBQT conversion.