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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

EC - Imunologie

OECD FORD obor

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Projekt

<a href="/cs/project/7AMB13AT008" target="_blank" >7AMB13AT008: Identifikace inhibitorů cyklooxygenáz a lipoxygenáz obsažených v révě vinné</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Future Medicinal Chemistry

ISSN

1756-8919

e-ISSN

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Svazek periodika

6

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

13

Strana od-do

1869-1881

Kód UT WoS článku

000346337300004

EID výsledku v databázi Scopus

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