ChemScreener: A Distributed Computing Tool for Scaffold based Virtual Screening
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.
Keywords: Scaffold extraction, therapeutic category, virtual library generation, virtual screening.
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