Ligand discovery and virtual screening using the program LIDAEUS

P Taylor; E Blackburn; Y G Sheng; S Harding; K-Y Hsin; D Kan; S Shave; Malcolm Walkinshaw

doi:10.1038/sj.bjp.0707532

Ligand discovery and virtual screening using the program LIDAEUS

P Taylor
, E Blackburn
, Y G Sheng
, S Harding
, K-Y Hsin
, D Kan
, S Shave
, Malcolm Walkinshaw

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

Abstract

This paper discusses advances in docking and scoring approaches with examples from the high-throughput virtual screening program LIDAEUS. We describe the discovery of small molecule inhibitors for the immunophilin CypA, the cyclin-dependent kinase CDK2 and the cyclapolin series of potent Polo-like kinase inhibitors. These results are discussed in the context of advances in massively parallel computing and in the development of annotated databases.

Original language	English
Pages (from-to)	S55-S67
Number of pages	13
Journal	British Journal of Pharmacology
Volume	153
Issue number	S1
DOIs	https://doi.org/10.1038/sj.bjp.0707532
Publication status	Published - Mar 2008

Keywords / Materials (for Non-textual outputs)

Computer Simulation
Databases, Protein
Drug Design
Drug Evaluation, Preclinical
Humans
Ligands
Software
Water

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10.1038/sj.bjp.0707532

Ligand discovery and virtual screening using the program LIDAEUS
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abstract = "This paper discusses advances in docking and scoring approaches with examples from the high-throughput virtual screening program LIDAEUS. We describe the discovery of small molecule inhibitors for the immunophilin CypA, the cyclin-dependent kinase CDK2 and the cyclapolin series of potent Polo-like kinase inhibitors. These results are discussed in the context of advances in massively parallel computing and in the development of annotated databases.",

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AU - Sheng, Y G

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AU - Hsin, K-Y

AU - Kan, D

AU - Shave, S

AU - Walkinshaw, Malcolm

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KW - Computer Simulation

KW - Databases, Protein

KW - Drug Design

KW - Drug Evaluation, Preclinical

KW - Humans

KW - Ligands

KW - Software

KW - Water

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JO - British Journal of Pharmacology

JF - British Journal of Pharmacology

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ER -

Ligand discovery and virtual screening using the program LIDAEUS

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DISCOVERY OF LEAD COMPOUNDS AGAINST TRYPANOSOMIASIS THROUGH INDENTIFICATION OF SELECTIVE INHIBITORS OF PYRUVATE KINASE

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Ligand discovery and virtual screening using the program LIDAEUS

Abstract

Keywords / Materials (for Non-textual outputs)

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DISCOVERY OF LEAD COMPOUNDS AGAINST TRYPANOSOMIASIS THROUGH INDENTIFICATION OF SELECTIVE INHIBITORS OF PYRUVATE KINASE

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