Computational screening of biologically active compounds
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Computational screening of biologically active compounds
Original language description
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.
Czech name
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Czech description
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Classification
Type
C - Chapter in a specialist book
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
<a href="/en/project/LO1220" target="_blank" >LO1220: CZ-OPENSCREEN: National infrastructure for chemical biology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Book/collection name
Advances in Chemical Biology
ISBN
978-80-88011-03-3
Number of pages of the result
6
Pages from-to
197-203
Number of pages of the book
210
Publisher name
OPTIO CZ
Place of publication
Praha
UT code for WoS chapter
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