Parallel Flexible Molecular Docking in Computational Chemistry on High Performance Computing Clusters

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F15%3A50003899" target="_blank" >RIV/62690094:18450/15:50003899 - isvavai.cz</a>
Result on the web
<a href="http://link.springer.com/chapter/10.1007%2F978-3-319-24306-1_41" target="_blank" >http://link.springer.com/chapter/10.1007%2F978-3-319-24306-1_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>

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
Czech name
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Czech description
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Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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