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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

  • Czech description

Classification

  • Type

    D - Article in proceedings

  • CEP classification

    IN - Informatics

  • OECD FORD branch

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

  • e-ISSN

  • 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