Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening

被引：179

作者：

Bajorath, J

机构：

[1] New Chem Entities Inc, Bothell, WA 98011 USA

[2] Univ Washington, Dept Biol Struct, Seattle, WA 98195 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 02期

关键词：

D O I：

10.1021/ci0001482

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：233 / 245

页数：13

共 92 条

[1] Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? [J].

Ajay ;

Walters, WP ;

Murcko, MA .

JOURNAL OF MEDICINAL CHEMISTRY, 1998, 41 (18) :3314-3324

[2] Designing libraries with CNS activity [J].

Ajay ;

Bemis, GW ;

Murcko, MA .

JOURNAL OF MEDICINAL CHEMISTRY, 1999, 42 (24) :4942-4951

[3] Toward general methods of targeted library design: Topomer shape similarity searching with diverse structures as queries [J].

Andrews, KM ;

Cramer, RD .

JOURNAL OF MEDICINAL CHEMISTRY, 2000, 43 (09) :1723-1740

[4]

[Anonymous], MACCS KEYS

[5]

Antel J, 1999, Curr Opin Drug Discov Devel, V2, P224

[6] SUBSTRUCTURE SEARCHING METHODS - OLD AND NEW [J].

BARNARD, JM .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1993, 33 (04) :532-538

[7] CLUSTERING OF CHEMICAL STRUCTURES ON THE BASIS OF 2-DIMENSIONAL SIMILARITY MEASURES [J].

BARNARD, JM ;

DOWNS, GM .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1992, 32 (06) :644-649

[8] Molecular diversity and representativity in chemical databases [J].

Bayada, DM ;

Hamersma, H ;

van Geerestein, VJ .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, 39 (01) :1-10

[9] Binning schemes for partition-based compound selection [J].

Bayley, MJ ;

Willett, P .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1999, 17 (01) :10-18

[10] On the equivalence between different descriptions of molecules: Value for computational approaches [J].

Benigni, R ;

Gallo, G ;

Giorgi, F ;

Giuliani, A .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1999, 39 (03) :575-578

← 1 2 3 4 5 6 7 8 9 10 →