Activity-driven exploration of chemical space with morphing
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Activity-driven exploration of chemical space with morphing
Original language description
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
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<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
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), 2015 IEEE International Conference on
ISBN
978-1-4673-6798-1
ISSN
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e-ISSN
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Number of pages
8
Pages from-to
1024-1031
Publisher name
IEEE
Place of publication
Neuveden
Event location
Washington, DC
Event date
Nov 9, 2015
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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