02120nas a2200217   4500008004100000022001400041245008400055210006900139260011100208300001200319490000700331520128100338653002401619653002501643653003101668653002201699100003301721700001901754700001501773856011401788       2015                        eng d  a1386-207300aChemScreener: a distributed computing tool for scaffold based virtual screening0 aChemScreener a distributed computing tool for scaffold based vir  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN  a544-5610 v183 a<p>In this work we present ChemScreener, a Java-based application to perform virtual library generation combined with virtual screening in a platform-independent distributed computing environment. ChemScreener comprises a scaffold identifier, a distinct scaffold extractor, an interactive virtual library generator as well as a virtual screening module for subsequently selecting putative bioactive molecules. The virtual libraries are annotated with chemophore-, pharmacophore- and toxicophore-based information for compound prioritization. The hits selected can then be further processed using QSAR, docking and other in silico approaches which can all be interfaced within the ChemScreener framework. As a sample application, in this work scaffold selectivity, diversity, connectivity and promiscuity towards six important therapeutic classes have been studied. In order to illustrate the computational power of the application, 55 scaffolds extracted from 161 anti-psychotic compounds were enumerated to produce a virtual library comprising 118 million compounds (17 GB) and annotated with chemophore, pharmacophore and toxicophore based features in a single step which would be non-trivial to perform with many standard software tools today on libraries of this size.</p>10aScaffold extraction10atherapeutic category10avirtual library generation10avirtual screening1 aKarthikeyan, Muthukumarasamy1 aPandit, Deepak1 aVyas, Renu  uhttps://library.ncl.res.in/content/chemscreener-distributed-computing-tool-scaffold-based-virtual-screening-0