Emerging Topics in Structure-Based Virtual Screening

被引：16

作者：

Rastelli, Giulio ^{[1
]}

机构：

[1] Univ Modena & Reggio Emilia, Dept Life Sci, I-41125 Modena, Italy

来源：

PHARMACEUTICAL RESEARCH | 2013年 / 30卷 / 05期

关键词：

ADMET; drug discovery; molecular dynamics; structure-based virtual screening; virtual screening; MULTIPLE RECEPTOR CONFORMATIONS; SMALL-MOLECULE INHIBITORS; DRUG DISCOVERY; PROTEIN-PROTEIN; FORCE-FIELDS; MM-PBSA; DOCKING; CHEMISTRY; DATABASE; LIGAND;

D O I：

10.1007/s11095-013-1012-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increasingly important and recognized role in structure-based virtual screening. These approaches are important for treating target flexibility and improving the drug discovery pipeline. In this article I will comment on these two topics and put them into perspective.

引用

页码：1458 / 1463

页数：6

共 53 条

[1] An improved relaxed complex scheme for receptor flexibility in computer-aided drug design [J].

Amaro, Rommie E. ;

Baron, Riccardo ;

McCammon, J. Andrew .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2008, 22 (09) :693-705

[2] Small molecule inhibitors of the MDM2-p53 interaction discovered by ensemble-based receptor models [J].

Bowman, Anna L. ;

Nikolovska-Coleska, Zaneta ;

Zhong, Haizhen ;

Wang, Shaomeng ;

Carlson, Heather A. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (42) :12809-12814

[3] Pharmacophore Modelling: A Forty Year Old Approach and its Modern Synergies [J].

Caporuscio, F. ;

Tafi, A. .

CURRENT MEDICINAL CHEMISTRY, 2011, 18 (17) :2543-2553

[4] Comparative Assessment of Scoring Functions on a Diverse Test Set [J].

Cheng, Tiejun ;

Li, Xun ;

Li, Yan ;

Liu, Zhihai ;

Wang, Renxiao .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (04) :1079-1093

[5] Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers [J].

Chuprina, Alexander ;

Lukin, Oleg ;

Demoiseaux, Robert ;

Buzko, Alexander ;

Shivanyuk, Alexander .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2010, 50 (04) :470-479

[6] Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors [J].

Coan, Kristin E. D. ;

Shoichet, Brian K. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (29) :9606-9612

[7] Exploring experimental sources of multiple protein conformations in structure-based drug design [J].

Damm, Kelly L. ;

Carlson, Heather A. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (26) :8225-8235

[8] Current strategies for diversity-oriented synthesis [J].

Dandapani, Sivaraman ;

Marcaurelle, Lisa A. .

CURRENT OPINION IN CHEMICAL BIOLOGY, 2010, 14 (03) :362-370

[9] BEAR, a Novel Virtual Screening Methodology for Drug Discovery [J].

Degliesposti, Gianluca ;

Portioli, Corinne ;

Parenti, Marco Daniele ;

Rastelli, Giulio .

JOURNAL OF BIOMOLECULAR SCREENING, 2011, 16 (01) :129-133

[10] Soft docking and multiple receptor conformations in virtual screening [J].

Ferrari, AM ;

Wei, BQQ ;

Costantino, L ;

Shoichet, BK .

JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (21) :5076-5084

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