2036 Journal of Medicinal Chemistry, 2008, VoL. 51, No. 7 Xie et al (35)Gasteiger, J; Rudolph, C: Sadowski, J. Automatic generation of 3D- (39)Wang, R; Lai, L idation of organic molecules. Tetrahedron empirical scoring functions for structure-based binding affinity predic tion. J Comput -Aided Mol. Des. 2002. 16, 11-26. (6)Gasteiger, J. Marsili, M. Iterative partial equalization of orbit ectronegativity-a rapid access to atomic charges. Tetrahedron 1980. (40)Wang, R; Lu, Y; Wang, S. Comparative evaluation of 11 scorin 36,3219-3228 functions for molecular docking. J Med. Chem. 2003. 46. 2287-2303. (7)Purcell, W. P: Singer, J. A Brief review and table of semiempirical (41) e. A. C: Laskowski. R. A. Thornton. J. M. LIGPLOT: a e ameters used in the Huckel molecular orbital method. J. Chem ta1967 to generate schematic diagrams of protein-ligand interactions. Eng.1995,8,127-134 (38)Clark. R. D. Strizhev, A: Leonard, J M.: Blake, J F: Matthew, J B Consensus scoring for ligand/protein interactions. J. Mol Graphics Modell2002,20,281-295 JM070154Q(35) Gasteiger, J.; Rudolph, C.; Sadowski, J. Automatic generation of 3D￾atomic coordinates for organic molecules. Tetrahedron Comput. Methodol. 1990, 3, 537–547. (36) Gasteiger, J.; Marsili, M. Iterative partial equalization of orbital electronegativitysa rapid access to atomic charges. Tetrahedron 1980, 36, 3219–3228. (37) Purcell, W. P.; Singer, J. A. Brief review and table of semiempirical parameters used in the Hückel molecular orbital method. J. Chem. Eng. Data 1967, 12, 235–246. (38) Clark, R. D.; Strizhev, A.; Leonard, J. M.; Blake, J. F.; Matthew, J. B. Consensus scoring for ligand/protein interactions. J. Mol. Graphics Modell. 2002, 20, 281–295. (39) Wang, R.; Lai, L.; Wang, S. Further development and validation of empirical scoring functions for structure-based binding affinity predic￾tion. J. Comput.-Aided Mol. Des. 2002, 16, 11–26. (40) Wang, R.; Lu, Y.; Wang, S. Comparative evaluation of 11 scoring functions for molecular docking. J. Med. Chem. 2003, 46, 2287–2303. (41) Wallace, A. C.; Laskowski, R. A.; Thornton, J. M. LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions. Protein Eng. 1995, 8, 127–134. JM070154Q 2036 Journal of Medicinal Chemistry, 2008, Vol. 51, No. 7 Xie et al