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
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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
2015 IEEE International Conference on Bioinformatics and Biomedicine
ISBN
978-1-4673-6799-8
ISSN
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e-ISSN
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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
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