Computational methods to predict binding free energy in ligand-receptor complexes

被引：225

作者：

Ajay

Murcko, MA

机构：

[1] Vertex Pharmaceuticals Incorporated, Cambridge, Massachusetts 02139-4211

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 1995年 / 38卷 / 26期

关键词：

D O I：

10.1021/jm00026a001

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

[No abstract available]

引用

收藏

页码：4953 / 4967

页数：15

相关论文

共 90 条

[1] ON BETTER GENERALIZATION BY COMBINING 2 OR MORE MODELS - A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP EXAMPLE USING NEURAL NETWORKS
AJAY
[J]. CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 1994, 24 (01) : 19 - 30
[2] FUNCTIONAL-GROUP CONTRIBUTIONS TO DRUG RECEPTOR INTERACTIONS
ANDREWS, PR
CRAIK, DJ
MARTIN, JL
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1984, 27 (12) : 1648 - 1657
[3] [Anonymous], 1993, PROTEINS STRUCTURES
[4] [Anonymous], 1985, ENZYME STRUCTURE MEC
[5] ATKINS PW, 1990, PHYSICAL CHEM
[6] ROLE OF ELECTROSTATIC SCREENING IN DETERMINING PROTEIN MAIN-CHAIN CONFORMATIONAL PREFERENCES
AVBELJ, F
MOULT, J
[J]. BIOCHEMISTRY, 1995, 34 (03) : 755 - 764
[7] BENNAIM A, 1987, SOLVATION THERMODYNA
[8] BERG JM, 1990, ANNU REV BIOPHYS BIO, V19, P405
[9] THE DEVELOPMENT OF A SIMPLE EMPIRICAL SCORING FUNCTION TO ESTIMATE THE BINDING CONSTANT FOR A PROTEIN LIGAND COMPLEX OF KNOWN 3-DIMENSIONAL STRUCTURE
BOHM, HJ
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1994, 8 (03) : 243 - 256
[10] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
BROOKS, BR
BRUCCOLERI, RE
OLAFSON, BD
STATES, DJ
SWAMINATHAN, S
KARPLUS, M
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) : 187 - 217

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