Target-Oriented Generic Fingerprint-Based Molecular Representation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10292650" target="_blank" >RIV/00216208:11320/14:10292650 - 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

Target-Oriented Generic Fingerprint-Based Molecular Representation

Popis výsledku v původním jazyce

The screening of chemical libraries is an important step in the drug discovery process. The existing chemical libraries contain up to millions of compounds. As the screening at such scale is expensive, the virtual screening is often utilized. There existseveral variants of virtual screening and ligand-based virtual screening is one of them. It utilizes the similarity of screened chemical compounds to known compounds. Besides the employed similarity measure, another aspect greatly influencing the performance of ligand-based virtual screening is the chosen chemical compound representation. In this paper, we introduce a fragment-based representation of chemical compounds. Our representation utilizes fragments to represent a compound where each fragment is represented by its physico-chemical descriptors. The representation is highly parametrizable, especially in the area of physico-chemical descriptors selection and application. In order to test the performance of our method, we utilized

Název v anglickém jazyce

Target-Oriented Generic Fingerprint-Based Molecular Representation

Popis výsledku anglicky

The screening of chemical libraries is an important step in the drug discovery process. The existing chemical libraries contain up to millions of compounds. As the screening at such scale is expensive, the virtual screening is often utilized. There existseveral variants of virtual screening and ligand-based virtual screening is one of them. It utilizes the similarity of screened chemical compounds to known compounds. Besides the employed similarity measure, another aspect greatly influencing the performance of ligand-based virtual screening is the chosen chemical compound representation. In this paper, we introduce a fragment-based representation of chemical compounds. Our representation utilizes fragments to represent a compound where each fragment is represented by its physico-chemical descriptors. The representation is highly parametrizable, especially in the area of physico-chemical descriptors selection and application. In order to test the performance of our method, we utilized

Druh

D - Stať ve sborníku

CEP obor

IN - Informatika

OECD FORD obor

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Projekt

<a href="/cs/project/GP14-29032P" target="_blank" >GP14-29032P: Efektivní explorace chemického prostoru s využitím vícekriteriální optimalizace</a><br>

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název statě ve sborníku

Computer Science &amp; Information Technology

ISBN

978-1-921987-18-2

ISSN

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e-ISSN

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Počet stran výsledku

14

Strana od-do

231-244

Název nakladatele

AIRCC Publishing

Místo vydání

Neuveden

Místo konání akce

Sydney, Australia

Datum konání akce

27. 12. 2014

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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