Virtual screening in structure-based drug discovery

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Research output: Contribution to journal › Literature review

Author(s)

X Barril
R E Hubbard
S D Morley

Department/unit(s)

Chemistry

Publication details

Journal	MINI-REVIEWS IN MEDICINAL CHEMISTRY
Date	Published - Sep 2004
Issue number	7
Volume	4
Number of pages	13
Pages (from-to)	779-791
Original language	English

Abstract

Recent advances in structure determination and computational methods have encouraged the development of structure-based virtual screening. Here we survey progress in the field and review the most recent methods, validation experiments and real applications, including an in-house example of hit identification for the oncology target Hsp90. These results provide a basis for discussing the current state of structure-based virtual screening and to outline the developments that are expected to have a major impact in the near future.

Research areas

virtual screening, in-silico screening, docking, structure-based drug design, Hsp90, binding mode prediction, seeded libraries, PROTEIN-LIGAND DOCKING, SMALL-MOLECULE INHIBITORS, INCREMENTAL CONSTRUCTION ALGORITHM, RNA-GUANINE TRANSGLYCOSYLASE, EMPIRICAL SCORING FUNCTION, X-RAY STRUCTURES, FLEXIBLE DOCKING, CHEMICAL DATABASES, AUTOMATED DOCKING, GENETIC ALGORITHM

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By the same authors

Water networks can determine the affinity of ligand binding to proteins

1D NMR WaterLOGSY as an efficient method for fragment-based lead discovery

Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1

Predicting how drug molecules bind to their protein targets

Using fragment-based approaches to discover new antibiotics