title: ChemScreener: A Distributed Computing Tool for Scaffold based Virtual Screening.
abstract: 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.
authors.affiliation: Digital Information Resource Centre (DIRC) & Centre of Excellence in Scientific Computing (CoESC) CSIR-National Chemical Laboratory Pune - 411008 India. m.karthikeyan@ncl.res.in.
authors.forename: Muthukumarasamy
authors.initials: M
authors.lastname: Karthikeyan
authors.forename: Deepak
authors.initials: D
authors.lastname: Pandit
authors.forename: Renu
authors.initials: R
authors.lastname: Vyas
mesh_terms: D000465:Algorithms; D014150:Antipsychotic Agents / Q000737:chemistry*; D016022:Case-Control Studies; D020650:Combinatorial Chemistry Techniques; D008958:Models, Molecular; D054852:Small Molecule Libraries / Q000138:chemical synthesis* / Q000737:chemistry
chemical_list: D014150:Antipsychotic Agents; D054852:Small Molecule Libraries