Virtual screening in structure-based drug discovery

X  Barril; R E  Hubbard; S D  Morley

Virtual screening in structure-based drug discovery

X Barril, R E Hubbard, S D Morley

Chemistry

Research output: Contribution to journal › Literature review › peer-review

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.

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

Keywords

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

Cite this

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title = "Virtual screening in structure-based drug discovery",

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.",

keywords = "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",

author = "X Barril and Hubbard, {R E} and Morley, {S D}",

year = "2004",

month = sep,

language = "English",

volume = "4",

pages = "779--791",

journal = "MINI-REVIEWS IN MEDICINAL CHEMISTRY",

issn = "1389-5575",

publisher = "Bentham Science Publishers B.V.",

number = "7",

}

TY - JOUR

T1 - Virtual screening in structure-based drug discovery

AU - Barril, X

AU - Hubbard, R E

AU - Morley, S D

PY - 2004/9

Y1 - 2004/9

N2 - 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.

AB - 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.

KW - virtual screening

KW - in-silico screening

KW - docking

KW - structure-based drug design

KW - Hsp90

KW - binding mode prediction

KW - seeded libraries

KW - PROTEIN-LIGAND DOCKING

KW - SMALL-MOLECULE INHIBITORS

KW - INCREMENTAL CONSTRUCTION ALGORITHM

KW - RNA-GUANINE TRANSGLYCOSYLASE

KW - EMPIRICAL SCORING FUNCTION

KW - X-RAY STRUCTURES

KW - FLEXIBLE DOCKING

KW - CHEMICAL DATABASES

KW - AUTOMATED DOCKING

KW - GENETIC ALGORITHM

M3 - Literature review

SN - 1389-5575

VL - 4

SP - 779

EP - 791

JO - MINI-REVIEWS IN MEDICINAL CHEMISTRY

JF - MINI-REVIEWS IN MEDICINAL CHEMISTRY

IS - 7

ER -