Three-Dimensional Pharmacophore Methods in Drug Discovery

被引：262

作者：

Leach, Andrew R. ^{[1
]}

Gillet, Valerie J. ^{[2
]}

Lewis, Richard A. ^{[3
]}

Taylor, Robin ^{[4
]}

机构：

[1] GlaxoSmithKline Res & Dev Ltd, Computat & Struct Chem, Stevenage SG1 2NY, Herts, England

[2] Univ Sheffield, Dept Informat Studies, Sheffield S1 4DP, S Yorkshire, England

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

[4] Taylor Cheminformat Software, Rickmansworth WD3 1NL, Herts, England

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2010年 / 53卷 / 02期

关键词：

PROTEIN-BOUND LIGANDS; COMBINATORIAL LIBRARIES; CONFORMATIONAL-ANALYSIS; MOLECULAR SIMILARITY; 3-D PHARMACOPHORES; FLEXIBLE ALIGNMENT; DATABASE; IDENTIFICATION; DESIGN; VALIDATION;

D O I：

10.1021/jm900817u

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

[No abstract available]

引用

页码：539 / 558

页数：20

共 116 条

[1] Application of hydrogen bonding calculations in property based drug design [J].

Abraham, MH ;

Ibrahim, A ;

Zissimos, AM ;

Zhao, YH ;

Comer, J ;

Reynolds, DP .

DRUG DISCOVERY TODAY, 2002, 7 (20) :1056-1063

[2] Conformational sampling of bioactive molecules: A comparative study [J].

Agrafiotis, Dimitris K. ;

Gibbs, Alan C. ;

Zhu, Fangqiang ;

Izrailev, Sergei ;

Martin, Eric .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2007, 47 (03) :1067-1086

[3] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[4] Technique for generating three-dimensional alignments of multiple ligands from one-dimensional alignments [J].

Anghelescu, Andrei V. ;

DeLisle, Robert K. ;

Lowrie, Jeffrey F. ;

Klon, Anthony E. ;

Xie, Xiaoming ;

Diller, David J. .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2008, 48 (05) :1041-1054

[5] Identification of common functional configurations among molecules [J].

Barnum, D ;

Greene, J ;

Smellie, A ;

Sprague, P .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (03) :563-571

[6] A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for ligands and proteins (FLAP): Theory and application [J].

Baroni, Massimo ;

Cruciani, Gabriele ;

Sciabola, Simone ;

Perruccio, Francesca ;

Mason, Jonathan S. .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2007, 47 (02) :279-294

[7] THE COMPUTER-PROGRAM LUDI - A NEW METHOD FOR THE DENOVO DESIGN OF ENZYME-INHIBITORS [J].

BOHM, HJ .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (01) :61-78

[8] Oxygen and nitrogen in competitive situations: Which is the hydrogen-bond acceptor? [J].

Bohm, HJ ;

Brode, S ;

Hesse, U ;

Klebe, G .

CHEMISTRY-A EUROPEAN JOURNAL, 1996, 2 (12) :1509-1513

[9] Reproducing the conformations of protein-bound ligands:: A critical evaluation of several popular conformational searching tools [J].

Boström, J .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2001, 15 (12) :1137-1152

[10] Conformational energy penalties of protein-bound ligands [J].

Bostrom, J ;

Norrby, PO ;

Liljefors, T .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1998, 12 (04) :383-396

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