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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

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

    IN - Informatics

  • OECD FORD branch

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

  • e-ISSN

  • 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