Similarity based virtual screening: A tool for targeted library design

Joni K. O. Alvesalo; Antti Siiskonen; Mikko J. Vainio; Päivi S M. Tammela; Pia M. Vuorela

doi:10.1021/jm051209w

Similarity based virtual screening: A tool for targeted library design

Joni K. O. Alvesalo, Antti Siiskonen, Mikko J. Vainio, Päivi S M. Tammela, Pia M. Vuorela

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

33 Citations (Scopus)

Abstract

High throughput screening drug discovery utilizes large and expensive compound libraries. As an alternative, a smaller targeted library can be constructed with the aid of the 3D structure of the target molecule. We used the X-ray crystal structure of a protein homologous to the selected target in creation of a small focused library and evaluated inhibition potential of this library against Chlamydia pneumoniae, a common pathogen recently linked to atherosclerosis and risk of myocardial infarction.

Original language	English
Pages (from-to)	2353-2356
Number of pages	4
Journal	Journal of Medicinal Chemistry
Volume	49
Issue number	7
DOIs	https://doi.org/10.1021/jm051209w
Publication status	Published - 6 Apr 2006
Externally published	Yes
Publication type	A1 Journal article-refereed

Keywords

INHIBITORS
DISCOVERY
CHLAMYDIA
DISEASE

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10.1021/jm051209w

Cite this

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title = "Similarity based virtual screening: A tool for targeted library design",

abstract = "High throughput screening drug discovery utilizes large and expensive compound libraries. As an alternative, a smaller targeted library can be constructed with the aid of the 3D structure of the target molecule. We used the X-ray crystal structure of a protein homologous to the selected target in creation of a small focused library and evaluated inhibition potential of this library against Chlamydia pneumoniae, a common pathogen recently linked to atherosclerosis and risk of myocardial infarction.",

keywords = "INHIBITORS, DISCOVERY, CHLAMYDIA, DISEASE",

author = "Alvesalo, {Joni K. O.} and Antti Siiskonen and Vainio, {Mikko J.} and Tammela, {P{\"a}ivi S M.} and Vuorela, {Pia M.}",

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AU - Alvesalo, Joni K. O.

AU - Siiskonen, Antti

AU - Vainio, Mikko J.

AU - Tammela, Päivi S M.

AU - Vuorela, Pia M.

PY - 2006/4/6

Y1 - 2006/4/6

N2 - High throughput screening drug discovery utilizes large and expensive compound libraries. As an alternative, a smaller targeted library can be constructed with the aid of the 3D structure of the target molecule. We used the X-ray crystal structure of a protein homologous to the selected target in creation of a small focused library and evaluated inhibition potential of this library against Chlamydia pneumoniae, a common pathogen recently linked to atherosclerosis and risk of myocardial infarction.

AB - High throughput screening drug discovery utilizes large and expensive compound libraries. As an alternative, a smaller targeted library can be constructed with the aid of the 3D structure of the target molecule. We used the X-ray crystal structure of a protein homologous to the selected target in creation of a small focused library and evaluated inhibition potential of this library against Chlamydia pneumoniae, a common pathogen recently linked to atherosclerosis and risk of myocardial infarction.

KW - INHIBITORS

KW - DISCOVERY

KW - CHLAMYDIA

KW - DISEASE

U2 - 10.1021/jm051209w

DO - 10.1021/jm051209w

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JO - Journal of Medicinal Chemistry

JF - Journal of Medicinal Chemistry

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Similarity based virtual screening: A tool for targeted library design

Abstract

Keywords

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