Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores

Popis výsledku v původním jazyce

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].

Název v anglickém jazyce

Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores

Popis výsledku anglicky

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].

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10608 - Biochemistry and molecular biology

Projekt

<a href="/cs/project/LTARF18013" target="_blank" >LTARF18013: Zvýšení úspěšnosti primárního skríningu biologicky aktivních látek pomocí výpočetních modelů</a><br>

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

MOLECULES

ISSN

1420-3049

e-ISSN

—

Svazek periodika

25

Číslo periodika v rámci svazku

385

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000515381800147

EID výsledku v databázi Scopus

2-s2.0-85078149603