Comparing performance of computational tools for combinatorial library design

被引：14

作者：

Evensen, E ^{[1
]}

Eksterowicz, JE ^{[1
]}

Stanton, RV ^{[1
]}

Oshiro, C ^{[1
]}

Grootenhuis, PDJ ^{[1
]}

Bradley, EK ^{[1
]}

机构：

[1] Deltagen Res Labs, Redwood City, CA 94063 USA

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2003年 / 46卷 / 24期

关键词：

D O I：

10.1021/jm025618t

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

In using computational tools for library design it is necessary to understand the performance and limitations of available methods. This letter reports systematic comparisons of applying ligand-based and structure-based tools across therapeutic project-derived data sets. Included are assessments of performance in real-world iterative design applications and the utility of target structural information. The results suggest that combining screening and target structure information is robust; further, a well-designed screening library can compensate for lacking structural information.

引用

收藏

页码：5125 / 5128

页数：4

相关论文

共 26 条

[11] High-throughput and virtual screening: core lead discovery technologies move towards integration [J].

Good, AC ;

Krystek, SR ;

Mason, JS .

DRUG DISCOVERY TODAY, 2000, 5 (12) :S61-S69

[12] Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors [J].

Gray, NS ;

Wodicka, L ;

Thunnissen, AMWH ;

Norman, TC ;

Kwon, SJ ;

Espinoza, FH ;

Morgan, DO ;

Barnes, G ;

LeClerc, S ;

Meijer, L ;

Kim, SH ;

Lockhart, DJ ;

Schultz, PG .

SCIENCE, 1998, 281 (5376) :533-538

[13] Successful virtual screening for novel inhibitors of human carbonic anhydrase:: Strategy and experimental confirmation [J].

Grüneberg, S ;

Stubbs, MT ;

Klebe, G .

JOURNAL OF MEDICINAL CHEMISTRY, 2002, 45 (17) :3588-3602

[14] Managing the drug discovery/development interface [J].

Kennedy, T .

DRUG DISCOVERY TODAY, 1997, 2 (10) :436-444

[15]

LANCTOT JK, 2003, IN PRESS J CHEM INF

[16]

MARSILI M, 1980, CROAT CHEM ACTA, V53, P601

[17] Inhibition of cyclin-dependent kinases, GSK-3β and CK1 by hymenialdisine, a marine sponge constituent [J].

Meijer, L ;

Thunnissen, AMWH ;

White, AW ;

Garnier, M ;

Nikolic, M ;

Tsai, LH ;

Walter, J ;

Cleverley, KE ;

Salinas, PC ;

Wu, YZ ;

Biernat, J ;

Mandelkow, EM ;

Kim, SH ;

Pettit, GR .

CHEMISTRY & BIOLOGY, 2000, 7 (01) :51-63

[18] Luddite: An information-theoretic library design tool [J].

Miller, JL ;

Bradley, EK ;

Teig, SL .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (01) :47-54

[19] ConsDock: A new program for the consensus analysis of protein-ligand interactions [J].

Paul, N ;

Rognan, D .

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2002, 47 (04) :521-533

[20] A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein [J].

Penzotti, JE ;

Lamb, ML ;

Evensen, E ;

Grootenhuis, PDJ .

JOURNAL OF MEDICINAL CHEMISTRY, 2002, 45 (09) :1737-1740