Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F20%3A73600884" target="_blank" >RIV/61989592:15110/20:73600884 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/1420-3049/25/2/385/htm" target="_blank" >https://www.mdpi.com/1420-3049/25/2/385/htm</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/molecules25020385" target="_blank" >10.3390/molecules25020385</a>

Result language

angličtina

Original language name

Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores

Original language description

Pharmacophore modeling is a widely used approach for the discovery of new biologically active compounds. According to the IUPAC definition, pharmacophore is an ensemble of steric and electronic features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response. [1] Once such pharmacophore is found, the task is to find a compound that has the same arrangement of interaction centers, called pharmacophore features, in at least one of the low-energy conformations. This process being done in silico is called pharmacophore-based virtual screening. There are multiple examples of successful applications of pharmacophore models to find hit compounds [2,3]. Previously, a single pharmacophore model was commonly used for virtual screening [4,5].

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10608 - Biochemistry and molecular biology

Project

<a href="/en/project/LTARF18013" target="_blank" >LTARF18013: Improve the output of primary screening of biologically active compounds using computational models</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

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

Name of the periodical

MOLECULES

ISSN

1420-3049

e-ISSN

—

Volume of the periodical

25

Issue of the periodical within the volume

385

Country of publishing house

CH - SWITZERLAND

Number of pages

10

Pages from-to

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UT code for WoS article

000515381800147

EID of the result in the Scopus database

2-s2.0-85078149603