QSAR - Searching for a relationship between a compound’s structure and its biological aktivity. Advances in Chemical Biology
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378050%3A_____%2F19%3A00503195" target="_blank" >RIV/68378050:_____/19:00503195 - 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
QSAR - Searching for a relationship between a compound’s structure and its biological aktivity. Advances in Chemical Biology
Original language description
Quantitative structure-activity relationship (QSAR) modeling is one of the most popular techniques of virtual screening able to predict the biological activity of small-molecular compounds. Using QSAR classification models, a compound can be labeled as active or inactive on a target, while regression models try to determine its exact activity value. In order to reveal the structure-activity relationships, almost any combination of common machine learning methods (e.g., Support Vector Machines, Random Forest, Neural Networks etc.) with various types of structure descriptors (e.g., physicochemical properties, structural keys, binary fingerprints, etc.) can be utilized. QSAR models are generally fast and are considered as reliable, providing that a correct approach to their validation and an application domain assessment are employed. Nowadays, the techniques of QSAR modeling represent a common part of computational drug design workflows used to detect new biologically active compounds, elucidate their side effects, or assess their potential toxicity risks.
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
9
Pages from-to
187-196
Number of pages of the book
210
Publisher name
OPTIO CZ
Place of publication
Praha
UT code for WoS chapter
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