Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information

被引：59

作者：

Hert, J

Willett, P

Wilton, DJ

Acklin, P

Azzaoui, K

Jacoby, E

Schuffenhauer, A

机构：

[1] Univ Sheffield, Krebs Inst Biomol Res, Sheffield S10 2TN, S Yorkshire, England

[2] Univ Sheffield, Dept Informat Studies, Sheffield S10 2TN, S Yorkshire, England

[3] Novartis Inst Biomed Res, CH-4002 Basel, Switzerland

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2005年 / 48卷 / 22期

关键词：

D O I：

10.1021/jm050316n

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

We test the hypothesis that fusing the outputs of similarity searches based on a single bioactive reference structure and on its nearest neighbors (of unknown activity) is more effective (in terms of numbers of high-ranked active structures) than a similarity search involving just the reference structure. This turbo similarity searching approach provides a simple way to enhance the effectiveness of simulated virtual screening searches of the MDL Drug Data Report database.

引用

收藏

页码：7049 / 7054

页数：6

相关论文

共 48 条

[1]

[Anonymous], MOL SIMILARITY DRUG

[2] Integration of virtual and high-throughput screening [J].

Bajorath, F .

NATURE REVIEWS DRUG DISCOVERY, 2002, 1 (11) :882-894

[3] Molecular similarity: a key technique in molecular informatics [J].

Bender, A ;

Glen, RC .

ORGANIC & BIOMOLECULAR CHEMISTRY, 2004, 2 (22) :3204-3218

[4] The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding [J].

Brown, RD ;

Martin, YC .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (01) :1-9

[5] Use of structure Activity data to compare structure-based clustering methods and descriptors for use in compound selection [J].

Brown, RD ;

Martin, YC .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (03) :572-584

[6] ATOM PAIRS AS MOLECULAR-FEATURES IN STRUCTURE ACTIVITY STUDIES - DEFINITION AND APPLICATIONS [J].

CARHART, RE ;

SMITH, DH ;

VENKATARAGHAVAN, R .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1985, 25 (02) :64-73

[7] Performance of similarity measures in 2D fragment-based similarity searching: Comparison of structural descriptors and similarity coefficients [J].

Chen, X ;

Reynolds, CH .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2002, 42 (06) :1407-1414

[8] SUBSTRUCTURAL ANALYSIS - NOVEL APPROACH TO PROBLEM OF DRUG DESIGN [J].

CRAMER, RD ;

REDL, G ;

BERKOFF, CE .

JOURNAL OF MEDICINAL CHEMISTRY, 1974, 17 (05) :533-535

[9] RETRIEVING DOCUMENTS BY PLAUSIBLE INFERENCE - AN EXPERIMENTAL-STUDY [J].

CROFT, WB ;

LUCIA, TJ ;

CRINGEAN, J ;

WILLETT, P .

INFORMATION PROCESSING & MANAGEMENT, 1989, 25 (06) :599-614

[10] Assessing the ability of chemical similarity measures to discriminate between active and inactive compounds [J].

Delaney, JS .

MOLECULAR DIVERSITY, 1996, 1 (04) :217-222

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