Virtual compound libraries: A new approach to decision making in molecular discovery research

被引：72

作者：

Cramer, RD ^{[1
]}

Patterson, DE ^{[1
]}

Clark, RD ^{[1
]}

Soltanshahi, F ^{[1
]}

Lawless, MS ^{[1
]}

机构：

[1] Tripos Inc, St Louis, MO 63144 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 06期

关键词：

D O I：

10.1021/ci9800209

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Virtual compound libraries, descriptions of all of the structures that might be produced by specified transformations involving specified reagents, are especially useful in molecular discovery when suitably fast and relevant searching techniques are available. Issues to be considered include fundamental data structures, neighborhood searching principles, useful searching approaches and techniques, library definition and construction, algorithmic details of library comparison, and user interfaces.

引用

页码：1010 / 1023

页数：14

共 23 条

[1] SYBYL line notation (SLN): A versatile language for chemical structure representation
Ash, S
Cline, MA
Homer, RW
Hurst, T
Smith, GB
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (01): : 71 - 79
[2] New perspectives in lead generation .2. Evaluating molecular diversity
Ashton, MJ
Jaye, MC
Mason, JS
[J]. DRUG DISCOVERY TODAY, 1996, 1 (02) : 71 - 78
[3] Use of structure Activity data to compare structure-based clustering methods and descriptors for use in compound selection
Brown, RD
Martin, YC
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (03): : 572 - 584
[4] ATOM PAIRS AS MOLECULAR-FEATURES IN STRUCTURE ACTIVITY STUDIES - DEFINITION AND APPLICATIONS
CARHART, RE
SMITH, DH
VENKATARAGHAVAN, R
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1985, 25 (02): : 64 - 73
[5] OptiSim: An extended dissimilarity selection method for finding diverse representative subsets
Clark, RD
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (06): : 1181 - 1188
[6] Clark RD, 1997, CHEMTECH, V27, P24
[7] CLARK RD, 1998, 3D QSAR DRUG DESIGN, V2, P213
[8] Bioisosterism as a molecular diversity descriptor: Steric fields of single ''topomeric'' conformers
Cramer, RD
Clark, RD
Patterson, DE
Ferguson, AM
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1996, 39 (16) : 3060 - 3069
[9] Molecular diversity in chemical databases: Comparison of medicinal chemistry knowledge bases and databases of commercially available compounds
Cummins, DJ
Andrews, CW
Bentley, JA
Cory, M
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (04): : 750 - 763
[10] Ferguson A. M., 1996, J BIOMOL SCREEN, V1, P65

← 1 2 3 →