TY - RPRT TI - Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes. AU - Kaushik Raha AU - Kenneth M Merz PY - 2005 DO - 10.1021/jm048973n UR - https://pubmed.ncbi.nlm.nih.gov/15999994/ ID - 15999994 ER -