Computational screening of biologically active compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378050%3A_____%2F19%3A00503192" target="_blank" >RIV/68378050:_____/19:00503192 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Computational screening of biologically active compounds

Popis výsledku v původním jazyce

The dominant technique for the identification of potential drugs is the experimental screening of large libraries of chemicals against a biological target (high-throughput screening, HTS). An alternative approach, known as virtual screening, is designed to computationally screen large libraries of chemicals for compounds that complement targets of known structure and experimentally test those that are predicted to bind well. There are two broad categories of virtual screening techniques: the ligand-based and the structure-based approaches. Ligand-based methods use only the information about those ligands that are known to be active against a given target. Examples of ligand-based approaches are similarity search or pharmacophore modelling. Structure-based virtual screening requires the knowledge of 3D structure of target protein. A typical structure-based method is the so called docking that tries to predict the binding affinity between a ligand and its target. In this contribution, we provide an overview of both ligand- and structure-based virtual screening approaches and discuss their limitations in computer-aided molecular design.

Název v anglickém jazyce

Computational screening of biologically active compounds

Popis výsledku anglicky

The dominant technique for the identification of potential drugs is the experimental screening of large libraries of chemicals against a biological target (high-throughput screening, HTS). An alternative approach, known as virtual screening, is designed to computationally screen large libraries of chemicals for compounds that complement targets of known structure and experimentally test those that are predicted to bind well. There are two broad categories of virtual screening techniques: the ligand-based and the structure-based approaches. Ligand-based methods use only the information about those ligands that are known to be active against a given target. Examples of ligand-based approaches are similarity search or pharmacophore modelling. Structure-based virtual screening requires the knowledge of 3D structure of target protein. A typical structure-based method is the so called docking that tries to predict the binding affinity between a ligand and its target. In this contribution, we provide an overview of both ligand- and structure-based virtual screening approaches and discuss their limitations in computer-aided molecular design.

Druh

C - Kapitola v odborné knize

CEP obor

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OECD FORD obor

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Projekt

<a href="/cs/project/LO1220" target="_blank" >LO1220: CZ-OPENSCREEN: Národní infrastruktura chemické biologie</a><br>

Návaznosti

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

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Advances in Chemical Biology

ISBN

978-80-88011-03-3

Počet stran výsledku

6

Strana od-do

197-203

Počet stran knihy

210

Název nakladatele

OPTIO CZ

Místo vydání

Praha

Kód UT WoS kapitoly

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