title: Machine Learning Approaches Toward Building Predictive Models for Small Molecule Modulators of miRNA and Its Utility in Virtual Screening of Molecular Databases.
abstract: The ubiquitous role of microRNAs (miRNAs) in a number of pathological processes has suggested that they could act as potential drug targets. RNA-binding small molecules offer an attractive means for modulating miRNA function. The availability of bioassay data sets for a variety of biological assays and molecules in public domain provides a new opportunity toward utilizing them to create models and further utilize them for in silico virtual screening approaches to prioritize or assign potential functions for small molecules. Here, we describe a computational strategy based on machine learning for creation of predictive models from high-throughput biological screens for virtual screening of small molecules with the potential to inhibit microRNAs. Such models could be potentially used for computational prioritization of small molecules before performing high-throughput biological assay.
authors.affiliation: GN Ramachandran Knowledge Center for Genome Informatics, CSIR Institute of Genomics and Integrative Biology, Mall Road, Delhi, 110007, India.
authors.forename: Vinita
authors.initials: V
authors.lastname: Periwal
authors.affiliation: GN Ramachandran Knowledge Center for Genome Informatics, CSIR Institute of Genomics and Integrative Biology, Mall Road, Delhi, 110007, India. vinods@igib.in.
authors.forename: Vinod
authors.initials: V
authors.lastname: Scaria
mesh_terms: D019295:Computational Biology / Q000379:methods*; D062126:Databases, Chemical; D057166:High-Throughput Screening Assays / Q000379:methods*; D006801:Humans; D000069550:Machine Learning; D035683:MicroRNAs / Q000037:antagonists & inhibitors / Q000235:genetics*; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000627:therapeutic use; D014584:User-Computer Interface
chemical_list: D035683:MicroRNAs; D054852:Small Molecule Libraries
keywords: Machine learning; Molecular descriptors; Naïve Bayes; Pubchem; Random forest; ZINC database; miRNA inhibitors; microRNA