02057nas a2200289   4500008004100000022001400041245010400055210006900159260011100228300001200339490000700351520101200358653002101370653002001391653002101411653002201432653001101454653002301465653002301488653001601511653002201527100003301549700001901582700002101601700001501622856013001637       2015                        eng d  a1386-207300aDesign and development of cheminfocloud: an integrated cloud enabled platform for virtual screening0 aDesign and development of cheminfocloud an integrated cloud enab  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN  a604-6190 v183 a<p>The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.</p>10aChemoinformatics10acloud computing10amachine learning10aMolecular docking10aOpenVz10asequence alignment10aspectra prediction10atext mining10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aPandit, Deepak1 aBhavasar, Arvind1 aVyas, Renu  uhttps://library.ncl.res.in/content/design-and-development-cheminfocloud-integrated-cloud-enabled-platform-virtual-screening-002426nas a2200241   4500008004100000022001400041245012700055210006900182260011100251300001200362490000700374520149700381653002101878653002001899653001201919653001601931653002201947100003301969700001902002700001902021700001502040856012902055       2015                        eng d  a1386-207300aMegaMiner: a tool for lead identification through text mining using chemoinformatics tools and cloud computing environment0 aMegaMiner a tool for lead identification through text mining usi  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN  a591-6030 v183 a<p>Virtual screening is an indispensable tool to cope with the massive amount of data being tossed by the high throughput omics technologies. With the objective of enhancing the automation capability of virtual screening process a robust portal termed MegaMiner has been built using the cloud computing platform wherein the user submits a text query and directly accesses the proposed lead molecules along with their drug-like, lead-like and docking scores. Textual chemical structural data representation is fraught with ambiguity in the absence of a global identifier. We have used a combination of statistical models, chemical dictionary and regular expression for building a disease specific dictionary. To demonstrate the effectiveness of this approach, a case study on malaria has been carried out in the present work. MegaMiner offered superior results compared to other text mining search engines, as established by F score analysis. A single query term `malaria' in the portlet led to retrieval of related PubMed records, protein classes, drug classes and 8000 scaffolds which were internally processed and filtered to suggest new molecules as potential anti-malarials. The results obtained were validated by docking the virtual molecules into relevant protein targets. It is hoped that MegaMiner will serve as an indispensable tool for not only identifying hidden relationships between various biological and chemical entities but also for building better corpus and ontologies.</p>10aChemoinformatics10acloud computing10amalaria10atext mining10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aPandit, Yogesh1 aPandit, Deepak1 aVyas, Renu  uhttps://library.ncl.res.in/content/megaminer-tool-lead-identification-through-text-mining-using-chemoinformatics-tools-and-0