Structure-based molecular modeling in SAR analysis and lead optimization

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F86652036%3A_____%2F21%3A00550559" target="_blank" >RIV/86652036:_____/21:00550559 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S2001037021000696?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2001037021000696?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.csbj.2021.02.018" target="_blank" >10.1016/j.csbj.2021.02.018</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure-based molecular modeling in SAR analysis and lead optimization

Popis výsledku v původním jazyce

In silico methods like molecular docking and pharmacophore modeling are established strategies in lead identification. Their successful application for finding new active molecules for a target is reported by a plethora of studies. However, once a potential lead is identified, lead optimization, with the focus on improving potency, selectivity, or pharmacokinetic parameters of a parent compound, is a much more complex task. Even though in silico molecular modeling methods could contribute a lot of time and cost-saving by rationally filtering synthetic optimization options, they are employed less widely in this stage of research. In this review, we highlight studies that have successfully used computer-aided SAR analysis in lead optimization and want to showcase sound methodology and easily accessible in silico tools for this purpose. (C) 2021 The Authors. Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.

Název v anglickém jazyce

Structure-based molecular modeling in SAR analysis and lead optimization

Popis výsledku anglicky

In silico methods like molecular docking and pharmacophore modeling are established strategies in lead identification. Their successful application for finding new active molecules for a target is reported by a plethora of studies. However, once a potential lead is identified, lead optimization, with the focus on improving potency, selectivity, or pharmacokinetic parameters of a parent compound, is a much more complex task. Even though in silico molecular modeling methods could contribute a lot of time and cost-saving by rationally filtering synthetic optimization options, they are employed less widely in this stage of research. In this review, we highlight studies that have successfully used computer-aided SAR analysis in lead optimization and want to showcase sound methodology and easily accessible in silico tools for this purpose. (C) 2021 The Authors. Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.

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/GJ19-22269Y" target="_blank" >GJ19-22269Y: Nové inhibitory glutamát karboxypeptidasy II: studie vztahu struktura-aktivita a funkční testování</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Computational and Structural Biotechnology Journal

ISSN

2001-0370

e-ISSN

2001-0370

Svazek periodika

19

Číslo periodika v rámci svazku

2021-08-25

Stát vydavatele periodika

SE - Švédské království

Počet stran výsledku

14

Strana od-do

1431-1444

Kód UT WoS článku

000684840700015

EID výsledku v databázi Scopus

2-s2.0-85102583356