Selectivity Data: Assessment, Predictions, Concordance, and Implications was written by Gao, Cen;Cahya, Suntara;Nicolaou, Christos A.;Wang, Jibo;Watson, Ian A.;Cummins, David J.;Iversen, Philip W.;Vieth, Michal. And the article was included in Journal of Medicinal Chemistry in 2013.Application of 692737-80-7 This article mentions the following:
Could high-quality in silico predictions in drug discovery eventually replace part or most of exptl. testing. To evaluate the agreement of selectivity data from different exptl. or predictive sources, we introduce the new metric concordance min. significant ratio (cMSR). Empowered by cMSR, we find the overall level of agreement between predicted and exptl. data to be comparable to that found between exptl. results from different sources. However, for mols. that are either highly selective or potent, the concordance between different exptl. sources is significantly higher than the concordance between exptl. and predicted values. We also show that computational models built from one data set are less predictive for other data sources and highlight the importance of bias correction for assessing selectivity data. Finally, we show that small-mol. target space relationships derived from different data sources and predictive models share overall similarity but can significantly differ in details. In the experiment, the researchers used many compounds, for example, 4-Amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one 2-hydroxypropanoate (cas: 692737-80-7Application of 692737-80-7).
4-Amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one 2-hydroxypropanoate (cas: 692737-80-7) belongs to piperazine derivatives. Simple N-substituted piperazines have been found in many drug molecules. Although many piperazine derivatives occur naturally, piperazine itself can be synthesized by reacting alcoholic ammonia with 1,2-dichloroethane, by the action of sodium and ethylene glycol on ethylene diamine hydrochloride, or by reduction of pyrazine with sodium in ethanol.Application of 692737-80-7
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics