Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Journal of Medicinal Chemistry - Tập 47 Số 7 - Trang 1750-1759 - 2004
Thomas A. Halgren1, Ryan O. Murphy1, Richard A. Friesner1, Hege S. Beard1, Leah L. Frye1, W. Thomas Pollard1, Jay L. Banks1
1Schrödinger, L.L.C., 120 W. 45th Street, New York, New York 10036, Department of Chemistry, Columbia University, New York, New York 10036, and Schrödinger, L.L.C., 1500 SW First Avenue, Portland, Oregon 97201

Tóm tắt

Từ khóa


Tài liệu tham khảo

Friesner R. A., 2004, J. Med. Chem., 47, 1749, 10.1021/jm0306430

Jones G., 1997, J. Mol. Biol., 267, 748, 10.1006/jmbi.1996.0897

Rarey M., 1996, Chem. Biol., 261, 489

Bissantz C., 2000, J. Med. Chem., 43, 4767, 10.1021/jm001044l

Engh R. A., 1996, Structure, 4, 1362

von der Saal W., 1997, Bioorg. Med. Chem. Lett., 7, 1288, 10.1016/S0960-894X(97)00210-2

Pearlman D. A., 2001, J. Med. Chem., 44, 511

Charifson P. S., 1999, J. Med. Chem., 42, 5109, 10.1021/jm990352k

Jain A. N., 2003, J. Med. Chem., 46, 511

Stahl M., 2001, J. Med. Chem., 44, 1042, 10.1021/jm0003992

Pargellis C., 2002, Nat. Struct. Biol., 9, 268, 10.1038/nsb770

Whittaker M., 1999, Chem. Rev., 99, 2776, 10.1021/cr9804543

Babine R. E., 1997, Chem. Rev., 97, 1472, 10.1021/cr960370z

Bell I. M., 2002, J. Med. Chem., 45, 2409

Schulz-Gasch T., 2003, J. Mol. Model., 9, 57, 10.1007/s00894-002-0112-y

Ewing T. J. A., 1997, J. Comput. Chem., 18, 1189

Lorber D. M., 1998, Protein Sci., 7, 950, 10.1002/pro.5560070411

Eldridge M. D., 1997, J. Comput.-Aided Mol. Des., 11, 445, 10.1023/A:1007996124545

Shoichet B. K., 1993, Protein Eng., 6, 732, 10.1093/protein/6.7.723

Muegge I., 1999, J. Med. Chem., 42, 804

Rognan D., 1999, J. Med. Chem., 42, 4658, 10.1021/jm9910775

Wang R., 1998, J. Mol. Model., 4, 384