Virtual screening in structure-based drug discovery

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Fragment-derived modulators of an industrial β-glucosidase
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Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase v
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Exploring idp–ligand interactions: Tau k18 as a test case
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Correction to: ¹H, ¹³C, ¹⁵N backbone and IVL methyl group resonance assignment of the fungal β-glucosidase from Trichoderma reesei (Biomolecular NMR Assignments, (2020), 10.1007/s12104-020-09959-2)
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Comment/debate in Biomolecular NMR assignments

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

Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

Fragment-derived modulators of an industrial β-glucosidase

Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase v

Exploring idp–ligand interactions: Tau k18 as a test case

Correction to: 1H, 13C, 15N backbone and IVL methyl group resonance assignment of the fungal β-glucosidase from Trichoderma reesei (Biomolecular NMR Assignments, (2020), 10.1007/s12104-020-09959-2)