Exploration of Chemical Space by Molecular Morphing
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F11%3A43892771" target="_blank" >RIV/60461373:22310/11:43892771 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/11:10099580
Result on the web
<a href="http://dx.doi.org/10.1109/BIBE.2011.38" target="_blank" >http://dx.doi.org/10.1109/BIBE.2011.38</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1109/BIBE.2011.38" target="_blank" >10.1109/BIBE.2011.38</a>
Alternative languages
Result language
angličtina
Original language name
Exploration of Chemical Space by Molecular Morphing
Original language description
Many areas of chemical biology, such as drug discovery, rely heavily on chemical libraries offering compounds usable in the industrial processes. However, the "universe" containing all possible compounds, the so-called chemical space, is vast, and therefore, the libraries store only its representative parts. Thus, to explore the whole chemical space and to identify all its promising parts containing e.g., drug-like molecules computational methods have to be developed and employed. In this paper, we propose a method for traveling in the chemical space called Molpher. Given two molecules, Molpher is intended to find a sequence of related compounds, called path in the chemical space, leading from the starting molecule to the target one. The path is generated by iterative application of the so-called morphing operators corresponding to simple chemical operations such as adding or removing an atom or a bond. The molecules on the resulting path represent a focused library that can be used as
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/GA201%2F09%2F0683" target="_blank" >GA201/09/0683: Similarity searching in very large multimedia databases</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of the 2011 11th IEEE International Conference on Bioinformatics and Bioengineering (BIBE 2011)
ISBN
978-0-7695-4391-8
ISSN
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e-ISSN
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Number of pages
8
Pages from-to
201-208
Publisher name
IEEE Computer Society
Place of publication
Los Alamitos, California
Event location
Taichung, Taiwan
Event date
Oct 24, 2011
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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