Scaffold-based chemical space exploration
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Scaffold-based chemical space exploration
Original language description
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
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
IN - Informatics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GP14-29032P" target="_blank" >GP14-29032P: Efficient chemical space exploration using multi-objective optimization</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Bioinformatics and Biomedicine (BIBM), 2014 IEEE International Conference on
ISBN
978-1-4799-5669-2
ISSN
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e-ISSN
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Number of pages
3
Pages from-to
1-3
Publisher name
IEEE
Place of publication
Neuveden
Event location
Belfast, UK
Event date
Nov 2, 2014
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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