Current computational tools for de novo ligand design

被引:34
作者
Bohm, HJ [1 ]
机构
[1] F HOFFMANN LA ROCHE & CO LTD, DIV PHARMACEUT, CH-4070 BASEL, SWITZERLAND
关键词
D O I
10.1016/S0958-1669(96)80120-0
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
Several new algorithms have been proposed recently for computational de novo ligand design. Empirical scoring functions are now available to prioritize the suggested structures. The first successful applications have been reported.
引用
收藏
页码:433 / 436
页数:4
相关论文
共 61 条
[1]   Computational methods to predict binding free energy in ligand-receptor complexes [J].
Ajay ;
Murcko, MA .
JOURNAL OF MEDICINAL CHEMISTRY, 1995, 38 (26) :4953-4967
[2]  
[Anonymous], CURR OPIN STRUCT BIO
[3]   DESIGN, SYNTHESIS AND X-RAY CRYSTALLOGRAPHIC STUDIES OF NOVEL FKBP-12 LIGANDS [J].
BABINE, RE ;
BLECKMAN, TM ;
KISSINGER, CR ;
SHOWALTER, R ;
PELLETIER, LA ;
LEWIS, C ;
TUCKER, K ;
MOOMAW, E ;
PARGE, HE ;
VILLAFRANCA, JE .
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 1995, 5 (15) :1719-1724
[4]   THIENOTHIOPYRAN-2-SULFONAMIDES - NOVEL TOPICALLY ACTIVE CARBONIC-ANHYDRASE INHIBITORS FOR THE TREATMENT OF GLAUCOMA [J].
BALDWIN, JJ ;
PONTICELLO, GS ;
ANDERSON, PS ;
CHRISTY, ME ;
MURCKO, MA ;
RANDALL, WC ;
SCHWAM, H ;
SUGRUE, MF ;
SPRINGER, JP ;
GAUTHERON, P ;
GROVE, J ;
MALLORGA, P ;
VIADER, MP ;
MCKEEVER, BM ;
NAVIA, MA .
JOURNAL OF MEDICINAL CHEMISTRY, 1989, 32 (12) :2510-2513
[5]  
Blaney Jeffrey M., 1993, Perspectives in Drug Discovery and Design, V1, P301, DOI 10.1007/BF02174531
[6]   DEFINITION AND DISPLAY OF STERIC, HYDROPHOBIC, AND HYDROGEN-BONDING PROPERTIES OF LIGAND-BINDING SITES IN PROTEINS USING LEE AND RICHARDS ACCESSIBLE SURFACE - VALIDATION OF A HIGH-RESOLUTION GRAPHICAL TOOL FOR DRUG DESIGN [J].
BOHACEK, RS ;
MCMARTIN, C .
JOURNAL OF MEDICINAL CHEMISTRY, 1992, 35 (10) :1671-1684
[7]   MULTIPLE HIGHLY DIVERSE STRUCTURES COMPLEMENTARY TO ENZYME BINDING-SITES - RESULTS OF EXTENSIVE APPLICATION OF A DE-NOVO DESIGN METHOD INCORPORATING COMBINATORIAL GROWTH [J].
BOHACEK, RS ;
MCMARTIN, C .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (13) :5560-5571
[8]   Site-directed structure generation by fragment-joining [J].
Bohm, HJ .
PERSPECTIVES IN DRUG DISCOVERY AND DESIGN, 1995, 3 :21-33
[9]   LUDI - RULE-BASED AUTOMATIC DESIGN OF NEW SUBSTITUENTS FOR ENZYME-INHIBITOR LEADS [J].
BOHM, HJ .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (06) :593-606
[10]   THE COMPUTER-PROGRAM LUDI - A NEW METHOD FOR THE DENOVO DESIGN OF ENZYME-INHIBITORS [J].
BOHM, HJ .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (01) :61-78