Novel technologies for virtual screening

被引：140

作者：

Lengauer, T

Lemmen, C

Rarey, M

Zimmermann, M

机构：

[1] Max Planck Inst Informat, D-66123 Saarbrucken, Germany

[2] BioSolvelT GMBH, D-53757 St Augustin, Germany

[3] Univ Hamburg, Ctr Bioinformat, D-20146 Hamburg, Germany

[4] FhG Inst Algorithms & Sci Comp, D-53754 St Augustin, Germany

来源：

DRUG DISCOVERY TODAY | 2004年 / 9卷 / 01期

关键词：

D O I：

10.1016/S1359-6446(04)02939-3

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

There are several methods for virtual screening of databases of small organic compounds to find tight binders to a given protein target. Recent reviews in Drug Discovery Today have concentrated on screening by docking and by pharmacophore searching. Here, we complement these reviews by focusing on virtual screening methods that are based on analyzing ligand similarity on a structural level. Specifically, we concentrate on methods that exploit structural properties of the complete ligand molecules, as opposed to using just partial structural templates, such as pharmacophores. The in silica procedure of virtual screening (VS) and its relationship to the experimental procedure, HTS, is discussed, new developments in the field are summarized and perspectives on future research are offered.

引用

页码：27 / 34

页数：8

共 61 条

[1] High-throughput docking for lead generation [J].