Exploration of topological torsion fingerprints

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F15%3A10320130" target="_blank" >RIV/00216208:11320/15:10320130 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1109/BIBM.2015.7359792" target="_blank" >http://dx.doi.org/10.1109/BIBM.2015.7359792</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/BIBM.2015.7359792" target="_blank" >10.1109/BIBM.2015.7359792</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exploration of topological torsion fingerprints

Popis výsledku v původním jazyce

The screening of chemical libraries is an important step in identification of new leads in the drug discovery process. It is the size of the existing chemical libraries that renders laboratory screening expensive. A solution is to incorporate virtual screening into the process in order to reduce the number of molecules to be screened in the wet lab. In this paper, we explore several approaches to modification of one of the best performing methods for molecular representation in virtual screening campaigns, the topological torsion fingerprints. The modifications include the change of path length, altering atom descriptors and introduction of the so-called field version of the descriptors. With the field-based modification, our improved version of topological torsion fingerprints shows improvements by up to four percent in terms of area under the curve (AVC). The new topological torsion fingerprint thus represents one of the best performing molecular representation today.

Název v anglickém jazyce

Exploration of topological torsion fingerprints

Popis výsledku anglicky

The screening of chemical libraries is an important step in identification of new leads in the drug discovery process. It is the size of the existing chemical libraries that renders laboratory screening expensive. A solution is to incorporate virtual screening into the process in order to reduce the number of molecules to be screened in the wet lab. In this paper, we explore several approaches to modification of one of the best performing methods for molecular representation in virtual screening campaigns, the topological torsion fingerprints. The modifications include the change of path length, altering atom descriptors and introduction of the so-called field version of the descriptors. With the field-based modification, our improved version of topological torsion fingerprints shows improvements by up to four percent in terms of area under the curve (AVC). The new topological torsion fingerprint thus represents one of the best performing molecular representation today.

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<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název statě ve sborníku

2015 IEEE International Conference on Bioinformatics and Biomedicine

ISBN

978-1-4673-6799-8

ISSN

—

e-ISSN

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Počet stran výsledku

7

Strana od-do

822-828

Název nakladatele

IEEE (The Institute of Electrical and Electronics Engineers)

Místo vydání

Neuveden.

Místo konání akce

Washington DC

Datum konání akce

9. 11. 2015

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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