Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery was written by Ekins, Sean;Reynolds, Robert C.;Kim, Hiyun;Koo, Mi-Sun;Ekonomidis, Marilyn;Talaue, Meliza;Paget, Steve D.;Woolhiser, Lisa K.;Lenaerts, Anne J.;Bunin, Barry A.;Connell, Nancy;Freundlich, Joel S.. And the article was included in Chemistry & Biology (Oxford, United Kingdom) in 2013.Product Details of 2272-40-4 The following contents are mentioned in the article:
Identification of unique leads represents a significant challenge in drug discovery. This hurdle is magnified in neglected diseases such as tuberculosis. We have leveraged public high-throughput screening (HTS) data to exptl. validate a virtual screening approach employing Bayesian models built with bioactivity information (single-event model) as well as bioactivity and cytotoxicity information (dual-event model). We virtually screened a com. library and exptl. confirmed actives with hit rates exceeding typical HTS results by one to two orders of magnitude. This initial dual-event Bayesian model identified compounds with antitubercular whole-cell activity and low mammalian cell cytotoxicity from a published set of antimalarials. The most potent hit exhibits the in vitro activity and in vitro/in vivo safety profile of a drug lead. These Bayesian models offer significant economies in time and cost to drug discovery. This study involved multiple reactions and reactants, such as 4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine (cas: 2272-40-4Product Details of 2272-40-4).
4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine (cas: 2272-40-4) belongs to organic chlorides. Organochlorines stimulate the central nervous system and cause convulsions, tremor, nausea, and mental confusion. Examples are dichlorodiphenyltrichloroethane (DDT), chlordane, lindane, endosulfan, and dieldrin. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Product Details of 2272-40-4
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics