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Exploration of topological torsion fingerprints

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F15%3A10320130" target="_blank" >RIV/00216208:11320/15:10320130 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1109/BIBM.2015.7359792" target="_blank" >http://dx.doi.org/10.1109/BIBM.2015.7359792</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1109/BIBM.2015.7359792" target="_blank" >10.1109/BIBM.2015.7359792</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Exploration of topological torsion fingerprints

  • Original language description

    The screening of chemical libraries is an important step in identification of new leads in the drug discovery process. It is the size of the existing chemical libraries that renders laboratory screening expensive. A solution is to incorporate virtual screening into the process in order to reduce the number of molecules to be screened in the wet lab. In this paper, we explore several approaches to modification of one of the best performing methods for molecular representation in virtual screening campaigns, the topological torsion fingerprints. The modifications include the change of path length, altering atom descriptors and introduction of the so-called field version of the descriptors. With the field-based modification, our improved version of topological torsion fingerprints shows improvements by up to four percent in terms of area under the curve (AVC). The new topological torsion fingerprint thus represents one of the best performing molecular representation today.

  • 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

    2015 IEEE International Conference on Bioinformatics and Biomedicine

  • ISBN

    978-1-4673-6799-8

  • ISSN

  • e-ISSN

  • Number of pages

    7

  • Pages from-to

    822-828

  • Publisher name

    IEEE (The Institute of Electrical and Electronics Engineers)

  • 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