Scaffold-based chemical space exploration

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10290338" target="_blank" >RIV/00216208:11320/14:10290338 - isvavai.cz</a>

Výsledek na webu

<a href="http://ieeexplore.ieee.org/xpl/articleDetails.jsp?tp=&arnumber=6999387" target="_blank" >http://ieeexplore.ieee.org/xpl/articleDetails.jsp?tp=&arnumber=6999387</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/BIBM.2014.6999387" target="_blank" >10.1109/BIBM.2014.6999387</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Scaffold-based chemical space exploration

Popis výsledku v původním jazyce

The chemical space exploration is an in-silico lead discovery process which is not restricted by the existing compound libraries. On the other hand, the vastness of the chemical space can pose a limit on its application. That is also the case of a recently introduced molecular morphing-based method called Molpher which is focused on exploring the space between a pair of molecules by finding a connecting path between them. However, identification of this path is, in some cases, beyond the limits of the method due to the size of the space. Therefore, we are introducing a modified approach which utilizes chemical scaffolds in the exploration process. The new approach first simplifies the start and target compounds using their scaffolds, and subsequently finds a path within a much smaller space of scaffolds. This path forms a set of guides to be used for finding a path in the original chemical space. This way the originally complex problem is broken down into smaller problems which can be

Název v anglickém jazyce

Scaffold-based chemical space exploration

Popis výsledku anglicky

The chemical space exploration is an in-silico lead discovery process which is not restricted by the existing compound libraries. On the other hand, the vastness of the chemical space can pose a limit on its application. That is also the case of a recently introduced molecular morphing-based method called Molpher which is focused on exploring the space between a pair of molecules by finding a connecting path between them. However, identification of this path is, in some cases, beyond the limits of the method due to the size of the space. Therefore, we are introducing a modified approach which utilizes chemical scaffolds in the exploration process. The new approach first simplifies the start and target compounds using their scaffolds, and subsequently finds a path within a much smaller space of scaffolds. This path forms a set of guides to be used for finding a path in the original chemical space. This way the originally complex problem is broken down into smaller problems which can be

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

Bioinformatics and Biomedicine (BIBM), 2014 IEEE International Conference on

ISBN

978-1-4799-5669-2

ISSN

—

e-ISSN

—

Počet stran výsledku

3

Strana od-do

1-3

Název nakladatele

IEEE

Místo vydání

Neuveden

Místo konání akce

Belfast, UK

Datum konání akce

2. 11. 2014

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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