Towards improving compound selection in structure-based virtual screening

被引：76

作者：

Waszkowycz, Bohdan ^{[1
]}

机构：

[1] Argenta Discovery Ltd, Harlow CM19 5TR, Essex, England

来源：

DRUG DISCOVERY TODAY | 2008年 / 13卷 / 5-6期

关键词：

D O I：

10.1016/j.drudis.2007.12.002

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

Structure-based virtual screening is now an established technology for supporting hit finding and lead optimisation in drug discovery. Recent validation studies have highlighted the poor performance of currently used scoring functions in estimating binding affinity and hence in ranking large datasets of docked ligands. Progress in the analysis of large datasets can be made through the use of appropriate data mining techniques and the derivation of a broader range of descriptors relevant to receptor-ligand binding. In addition, simple scoring functions can be supplemented by simulation-based scoring protocols. Developments in workflow design allow the automation of repetitive tasks, and also encourage the routine use of simulation-based methods and the rapid prototyping of novel modelling and analysis procedures.

引用

页码：219 / 226

页数：8

共 69 条

[31] Computer-aided design of non-nucleoside inhibitors of HIV-1 reverse transcriptase [J].

Jorgensen, WL ;

Ruiz-Caro, J ;

Tirado-Rives, J ;

Basavapathruni, A ;

Anderson, KS ;

Hamilton, AD .

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2006, 16 (03) :663-667

[32]

Joseph-McCarthy D, 2007, CURR OPIN DRUG DISC, V10, P264

[33] Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening [J].

Kellenberger, Esther ;

Springael, Jean-Yves ;

Parmentier, Marc ;

Hachet-Haas, Muriel ;

Galzi, Jean-Luc ;

Rognan, Didier .

JOURNAL OF MEDICINAL CHEMISTRY, 2007, 50 (06) :1294-1303

[34] Virtual ligand screening: strategies, perspectives and limitations [J].

Klebe, Gerhard .

DRUG DISCOVERY TODAY, 2006, 11 (13-14) :580-594

[35] Validation and use of the MM-PBSA approach for drug discovery [J].

Kuhn, B ;

Gerber, P ;

Schulz-Gasch, T ;

Stahl, M .

JOURNAL OF MEDICINAL CHEMISTRY, 2005, 48 (12) :4040-4048

[36] Improving docking accuracy through molecular mechanics generalized born optimization and scoring [J].

Lee, Matthew R. ;

Sun, Yaxiong .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2007, 3 (03) :1106-1119

[37]

LOVELL T, 2007, J CHEM INF MODEL

[38]

Lushington GH, 2007, CURR MED CHEM, V14, P1863

[39] Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring [J].

Lyne, Paul D. ;

Lamb, Michelle L. ;

Saeh, Jamal C. .

JOURNAL OF MEDICINAL CHEMISTRY, 2006, 49 (16) :4805-4808

[40] Identification of compounds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening [J].

Lyne, PD ;

Kenny, PW ;

Cosgrove, DA ;

Deng, C ;

Zabludoff, S ;

Wendoloski, JJ ;

Ashwell, S .

JOURNAL OF MEDICINAL CHEMISTRY, 2004, 47 (08) :1962-1968

← 1 2 3 4 5 6 7 →