J. Mol. Biol. 2000 - CPCLAB Uni Duesseldorf
Article No. jmbi.1999.3371 available online at http://www.idealibrary.com on
J. Mol. Biol. (2000) 295, 337±356
Knowledge-based Scoring Function to Predict Protein-Ligand Interactions Holger Gohlke, Manfred Hendlich and Gerhard Klebe* Department of Pharmaceutical Chemistry, Philipps-University of Marburg, Marbacher Weg 6 D-35032 Marburg, Germany
The development and validation of a new knowledge-based scoring function (DrugScore) to describe the binding geometry of ligands in proteins is presented. It discriminates ef®ciently between well-docked ligand bindÊ with respect to a crystalloing modes (root-mean-square deviation
J. Mol. Biol. (2000) 295, 337±356
Knowledge-based Scoring Function to Predict Protein-Ligand Interactions Holger Gohlke, Manfred Hendlich and Gerhard Klebe* Department of Pharmaceutical Chemistry, Philipps-University of Marburg, Marbacher Weg 6 D-35032 Marburg, Germany
The development and validation of a new knowledge-based scoring function (DrugScore) to describe the binding geometry of ligands in proteins is presented. It discriminates ef®ciently between well-docked ligand bindÊ with respect to a crystalloing modes (root-mean-square deviation
