Pharmacophore modeling for COX-1 and-2 inhibitors with LigandScout in comparison to Discovery Studio

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389030%3A_____%2F14%3A00439549" target="_blank" >RIV/61389030:_____/14:00439549 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.4155/fmc.14.114" target="_blank" >http://dx.doi.org/10.4155/fmc.14.114</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.4155/fmc.14.114" target="_blank" >10.4155/fmc.14.114</a>

Result language

angličtina

Original language name

Pharmacophore modeling for COX-1 and-2 inhibitors with LigandScout in comparison to Discovery Studio

Original language description

Pharmacophore modeling has become an integrated tool in drug discovery. However, no prospective study compares the performance of the available software. Methods: The two widely used pharmacophore modeling and screening software programs Discovery Studioand LigandScout were used to generate, validate, and prospectively apply COX-1 and -2 models. Selected virtual hits were tested in cell-free enzymatic assays. The correct retrieval of active compounds was compared. Results: In the enzymatic testing, 10.5% of the tested hits for COX-2 and 6.6% of the predicted compounds for COX-1 were active. To directly compare the two models, both based on the same PDB entry, were selected for virtual screening. The two programs yielded vastly different hit lists, butboth predicted active compounds. Conclusion: To obtain a comprehensive selection of active compounds, more than one program should be used for modeling.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

EC - Immunology

OECD FORD branch

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Project

<a href="/en/project/7AMB13AT008" target="_blank" >7AMB13AT008: Identification of Cyclooxygenase and Lipoxygenase Inhibitors from Vine Grapes</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Future Medicinal Chemistry

ISSN

1756-8919

e-ISSN

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Volume of the periodical

6

Issue of the periodical within the volume

17

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

1869-1881

UT code for WoS article

000346337300004

EID of the result in the Scopus database

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