Receptor-based prediction of binding affinities

被引:39
作者
Oprea, TI [1 ]
Marshall, GR
机构
[1] AB Hassle, Dept Med Chem, S-43183 Molndal, Sweden
[2] Washington Univ, Ctr Mol Design, St Louis, MO 63130 USA
关键词
D O I
10.1023/A:1027299602978
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
引用
收藏
页码:35 / 61
页数:27
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共 76 条
[61]   SEARCHING FOR PHARMACOPHORES IN LARGE COORDINATE DATA-BASES AND ITS USE IN DRUG DESIGN [J].
SHERIDAN, RP ;
RUSINKO, A ;
NILAKANTAN, R ;
VENKATARAGHAVAN, R .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1989, 86 (20) :8165-8169
[62]   STRUCTURE-BASED DISCOVERY OF INHIBITORS OF THYMIDYLATE SYNTHASE [J].
SHOICHET, BK ;
STROUD, RM ;
SANTI, DV ;
KUNTZ, ID ;
PERRY, KM .
SCIENCE, 1993, 259 (5100) :1445-1450
[63]   Discovering high-affinity ligands for proteins: SAR by NMR [J].
Shuker, SB ;
Hajduk, PJ ;
Meadows, RP ;
Fesik, SW .
SCIENCE, 1996, 274 (5292) :1531-1534
[64]   BOLTZMANN PRINCIPLE, KNOWLEDGE-BASED MEAN FIELDS AND PROTEIN-FOLDING - AN APPROACH TO THE COMPUTATIONAL DETERMINATION OF PROTEIN STRUCTURES [J].
SIPPL, MJ .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1993, 7 (04) :473-501
[65]   SEMIANALYTICAL TREATMENT OF SOLVATION FOR MOLECULAR MECHANICS AND DYNAMICS [J].
STILL, WC ;
TEMPCZYK, A ;
HAWLEY, RC ;
HENDRICKSON, T .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (16) :6127-6129
[66]   INHIBITORS OF THE PROTEASE FROM HUMAN-IMMUNODEFICIENCY-VIRUS - DESIGN AND MODELING OF A COMPOUND CONTAINING A DIHYDROXYETHYLENE ISOSTERE INSERT WITH HIGH BINDING-AFFINITY AND EFFECTIVE ANTIVIRAL ACTIVITY [J].
THAISRIVONGS, S ;
TOMASSELLI, AG ;
MOON, JB ;
HUI, J ;
MCQUADE, TJ ;
TURNER, SR ;
STROHBACH, JW ;
HOWE, WJ ;
TARPLEY, WG ;
HEINRIKSON, RL .
JOURNAL OF MEDICINAL CHEMISTRY, 1991, 34 (08) :2344-2356
[67]   STRUCTURE-BASED DESIGN OF HIV PROTEASE INHIBITORS - 4-HYDROXYCOUMARINS AND 4-HYDROXY-2-PYRONES AS NONPEPTIDIC INHIBITORS [J].
THAISRIVONGS, S ;
TOMICH, PK ;
WATENPAUGH, KD ;
CHONG, KT ;
HOWE, WJ ;
YANG, CP ;
STROHBACH, JW ;
TURNER, SR ;
MCGRATH, JP ;
BOHANON, MJ ;
LYNN, JC ;
MULICHAK, AM ;
SPINELLI, PA ;
HINSHAW, RR ;
PAGANO, PJ ;
MOON, JB ;
RUWART, MJ ;
WILKINSON, KF ;
RUSH, BD ;
ZIPP, GL ;
DALGA, RJ ;
SCHWENDE, FJ ;
HOWARD, GM ;
PADBURY, GE ;
TOTH, LN ;
ZHAO, ZY ;
KOEPLINGER, KA ;
KAKUK, TJ ;
COLE, SL ;
ZAYA, RM ;
PIPER, RC ;
JEFFREY, P .
JOURNAL OF MEDICINAL CHEMISTRY, 1994, 37 (20) :3200-3204
[68]   INHIBITORS OF THE PROTEASE FROM HUMAN-IMMUNODEFICIENCY-VIRUS - SYNTHESIS, ENZYME-INHIBITION, AND ANTIVIRAL ACTIVITY OF A SERIES OF COMPOUNDS CONTAINING THE DIHYDROXYETHYLENE TRANSITION-STATE ISOSTERE [J].
THAISRIVONGS, S ;
TURNER, SR ;
STROHBACH, JW ;
TENBRINK, RE ;
TARPLEY, WG ;
MCQUADE, TJ ;
HEINRIKSON, RL ;
TOMASSELLI, AG ;
HUI, JO ;
HOWE, WJ .
JOURNAL OF MEDICINAL CHEMISTRY, 1993, 36 (08) :941-952
[69]   CRYSTAL-STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A DIHYDROXYETHYLENE-CONTAINING INHIBITOR - COMPARISONS WITH MOLECULAR MODELING [J].
THANKI, N ;
RAO, JKM ;
FOUNDLING, SI ;
HOWE, WJ ;
MOON, JB ;
HUI, JO ;
TOMASSELLI, AG ;
HEINRIKSON, RL ;
THAISRIVONGS, S ;
WLODAWER, A .
PROTEIN SCIENCE, 1992, 1 (08) :1061-1072
[70]  
TOMASSELLI AG, 1991, ADV EXP MED BIOL, V306, P469