Estimation of Synthetic Accessibility during Computational Drug Design

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F17%3A43914567" target="_blank" >RIV/60461373:22310/17:43914567 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

čeština

Original language name

ODHADOVÁNÍ SYNTETICKÉ DOSTUPNOSTI PŘI POČÍTAČOVÉM NÁVRHU LÉČIV

Original language description

Virtual screening makes it possible to design and then test up to millions of structures. On the other hand, not every virtual structure can readily be prepared and tested in reality. Therefore, it is necessary to exclude unsuitable candidates, ideally at the beginning of virtual screening campaign. Three main approaches are used to filter out synthetically unfeasible structures: similarity to starting material, retrosynthetic route and complexity of the structure. These techniques vary in computational demands; they can therefore be used in various stages of screening, and/or combined to improve estimation of synthetic feasibility.

Czech name

ODHADOVÁNÍ SYNTETICKÉ DOSTUPNOSTI PŘI POČÍTAČOVÉM NÁVRHU LÉČIV

Czech description

Virtual screening makes it possible to design and then test up to millions of structures. On the other hand, not every virtual structure can readily be prepared and tested in reality. Therefore, it is necessary to exclude unsuitable candidates, ideally at the beginning of virtual screening campaign. Three main approaches are used to filter out synthetically unfeasible structures: similarity to starting material, retrosynthetic route and complexity of the structure. These techniques vary in computational demands; they can therefore be used in various stages of screening, and/or combined to improve estimation of synthetic feasibility.

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

6

Pages from-to

760-765

UT code for WoS article

000418342800009

EID of the result in the Scopus database

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