Activity-driven exploration of chemical space with morphing

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F15%3A10321744" target="_blank" >RIV/00216208:11320/15:10321744 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1109/BIBM.2015.7359824" target="_blank" >http://dx.doi.org/10.1109/BIBM.2015.7359824</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/BIBM.2015.7359824" target="_blank" >10.1109/BIBM.2015.7359824</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Activity-driven exploration of chemical space with morphing

Popis výsledku v původním jazyce

Virtual screening (VS) methods, which became a common complement to the in vitro approaches in drug discovery projects, are naturally restricted by the compound libraries at hand while ignoring the wealth of compounds hidden in general chemical space. Toclose this gap, various methods for the exploration of chemical space have been proposed. One such approach is Molpher, a software framework that uses the technique of molecular morphing. Molecular morphing generates a series of compounds called morphsthat represent a gradual structural transition between two given compounds. Because the exploration is driven solely by structural information, it disregards structurally diverse but possibly active compounds. Thus, we introduce the improvement of the algorithm where the exploration is driven by ligand biological activity rather than by its structure. On its input, the method takes a set of known active and inactive compounds. In the preparatory phase, feature selection is applied to cho

Název v anglickém jazyce

Activity-driven exploration of chemical space with morphing

Popis výsledku anglicky

Virtual screening (VS) methods, which became a common complement to the in vitro approaches in drug discovery projects, are naturally restricted by the compound libraries at hand while ignoring the wealth of compounds hidden in general chemical space. Toclose this gap, various methods for the exploration of chemical space have been proposed. One such approach is Molpher, a software framework that uses the technique of molecular morphing. Molecular morphing generates a series of compounds called morphsthat represent a gradual structural transition between two given compounds. Because the exploration is driven solely by structural information, it disregards structurally diverse but possibly active compounds. Thus, we introduce the improvement of the algorithm where the exploration is driven by ligand biological activity rather than by its structure. On its input, the method takes a set of known active and inactive compounds. In the preparatory phase, feature selection is applied to cho

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

Bioinformatics and Biomedicine (BIBM), 2015 IEEE International Conference on

ISBN

978-1-4673-6798-1

ISSN

—

e-ISSN

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Počet stran výsledku

8

Strana od-do

1024-1031

Název nakladatele

IEEE

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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