Characterization and Similarity Measurement of Molecules Using Molecular Descriptors

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F17%3A43914583" target="_blank" >RIV/60461373:22310/17:43914583 - isvavai.cz</a>

Alternative codes found

RIV/60461373:22810/17:43914583

Result on the web

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DOI - Digital Object Identifier

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Result language

čeština

Original language name

POPIS A URČOVÁNÍ PODOBNOSTI MOLEKUL S POMOCÍ MOLEKULÁRNÍCH DESKRIPTORŮ

Original language description

When working with molecules as data, you need to describe their structures and properties in a numerical way. And that is what molecular descriptors are used for. Molecules can thus be seen as points in multidimensional space and one can measure similarity and distance between them using various coefficients and metrics and also apply machine learning methods to predict not yet known physicochemical properties and biological activity of the system. In this article, principles and examples of molecular descriptors, as well as their use to measure similarity and distance between molecules, are shown.

Czech name

POPIS A URČOVÁNÍ PODOBNOSTI MOLEKUL S POMOCÍ MOLEKULÁRNÍCH DESKRIPTORŮ

Czech description

When working with molecules as data, you need to describe their structures and properties in a numerical way. And that is what molecular descriptors are used for. Molecules can thus be seen as points in multidimensional space and one can measure similarity and distance between them using various coefficients and metrics and also apply machine learning methods to predict not yet known physicochemical properties and biological activity of the system. In this article, principles and examples of molecular descriptors, as well as their use to measure similarity and distance between molecules, are shown.

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10401 - Organic chemistry

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

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

Name of the periodical

Chemické listy

ISSN

0009-2770

e-ISSN

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Volume of the periodical

111

Issue of the periodical within the volume

11

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

8

Pages from-to

716-723

UT code for WoS article

000418342800003

EID of the result in the Scopus database

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