Parallel flexible molecular docking in computational chemistry on high performance computing clusters
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00179906%3A_____%2F15%3A10319566" target="_blank" >RIV/00179906:_____/15:10319566 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/978-3-319-24306-1_41" target="_blank" >http://dx.doi.org/10.1007/978-3-319-24306-1_41</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/978-3-319-24306-1_41" target="_blank" >10.1007/978-3-319-24306-1_41</a>
Alternative languages
Result language
angličtina
Original language name
Parallel flexible molecular docking in computational chemistry on high performance computing clusters
Original language description
The main objective in pharmaceutical research is development of novel drugs with improved biological effect in specifically afflicted organisms. A common practice in drug design focuses on systematic organic derivatization of chemical structures exhibiting certain biological activity and subsequent biological in vitro evaluation of the resulted benefits. However, this classical approach can be more or less classified as a chance drug discovery, being very arduous, expensive and time consuming. Nowadays, a lot of enthusiasm is given to rationally oriented drug research techniques like computer-aided drug design, virtual screening, bioinformatics, chemometrics, quantitative structure-activity relationships, etc. In the present article, we deal with designing a high performance computing (HPC) support for flexible molecular docking (FMD) which can be beneficially utilized in structure-based virtual screening (SBVS). The principles of FMD are briefly introduced and a solution combining mes-sage passing interface (MPI) with multithreading is proposed. The merits (e.g. availability, scalability, performance) of MPI-HPC enhanced SBVS/FMD are compared with other HPC techniques utilized for novel lead structures discov-ery in medicinal chemistry.
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
—
Continuities
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
Computational Collective Intelligence (ICCCI 2015), PT II
ISBN
978-3-319-24305-4
ISSN
0302-9743
e-ISSN
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Number of pages
10
Pages from-to
418-427
Publisher name
Springer
Place of publication
Berlin
Event location
Madrid
Event date
Sep 21, 2015
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000366123600041