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dc.creatorDoleza, Rafael-
dc.creatorRamalho, Teodorico C.-
dc.creatorFrança, Tanos C. C.-
dc.creatorKuca, Kamil-
dc.date.accessioned2020-05-24T23:28:11Z-
dc.date.available2020-05-24T23:28:11Z-
dc.date.issued2015-10-
dc.identifier.citationDOLEZAL, R. et al. Parallel flexible molecular docking in computational chemistry on high performance computing clusters. Lecture Notes in Computer Science, [S.l.], v. 9330, p. 418-427, 2015. DOI: 10.1007/978-3-319-24306-1_41. Proceedings [of the] 7th International Conference, ICCCI 2015, Madrid, Spain, 2015. Part II.pt_BR
dc.identifier.urihttps://link.springer.com/chapter/10.1007/978-3-319-24306-1_41pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41198-
dc.description.abstractThe 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 message 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 discovery in medicinal chemistry.pt_BR
dc.languageen_USpt_BR
dc.publisherSpringerpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceLecture Notes in Computer Sciencept_BR
dc.subjectMolecular dockingpt_BR
dc.subjectVirtual screeningpt_BR
dc.subjectHPCpt_BR
dc.subjectAutoDock vinapt_BR
dc.subjectHigh performance computing (HPC)pt_BR
dc.titleParallel flexible molecular docking in computational chemistry on high performance computing clusterspt_BR
dc.typeArtigopt_BR
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