2D Pharmacophore Query Generation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10276035" target="_blank" >RIV/00216208:11320/14:10276035 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/978-3-319-08171-7_26" target="_blank" >http://dx.doi.org/10.1007/978-3-319-08171-7_26</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/978-3-319-08171-7_26" target="_blank" >10.1007/978-3-319-08171-7_26</a>

Jazyk výsledku

angličtina

Název v původním jazyce

2D Pharmacophore Query Generation

Popis výsledku v původním jazyce

Using pharmacophores in virtual screening of large chemical compound libraries proved to be a valuable concept in computer-aided drug design. Traditionally, pharmacophore-based screening is performed in 3D space where crystallized or predicted structuresof ligands are superposed and where pharmacophore features are identified and compiled into a 3D pharmacophore model. However, in many cases the structures of the ligands are not known which results in using a 2D pharmacophore model. We introduce a method capable of automatic generation of 2D pharmacophore models given previous knowledge about the biological target of interest. The knowledge comprises of a set of known active and inactive molecules with respect to the target. From the set of active andinactive molecules 2D pharmacophore features are extracted using pharmacophore fingerprints. Then a statistical procedure is applied to identify features separating the active from the inactive molecules and these features are then used

Název v anglickém jazyce

2D Pharmacophore Query Generation

Popis výsledku anglicky

Using pharmacophores in virtual screening of large chemical compound libraries proved to be a valuable concept in computer-aided drug design. Traditionally, pharmacophore-based screening is performed in 3D space where crystallized or predicted structuresof ligands are superposed and where pharmacophore features are identified and compiled into a 3D pharmacophore model. However, in many cases the structures of the ligands are not known which results in using a 2D pharmacophore model. We introduce a method capable of automatic generation of 2D pharmacophore models given previous knowledge about the biological target of interest. The knowledge comprises of a set of known active and inactive molecules with respect to the target. From the set of active andinactive molecules 2D pharmacophore features are extracted using pharmacophore fingerprints. Then a statistical procedure is applied to identify features separating the active from the inactive molecules and these features are then used

Druh

D - Stať ve sborníku

CEP obor

IN - Informatika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

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

Lecture Notes in Computer Science

ISBN

978-3-319-08170-0

ISSN

0302-9743

e-ISSN

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Počet stran výsledku

11

Strana od-do

289-300

Název nakladatele

Springer International Publishing

Místo vydání

Switzerland

Místo konání akce

Zhangjiajie, China

Datum konání akce

28. 6. 2014

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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