Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesterase was written by Andersson, C. David;Hillgren, J. Mikael;Lindgren, Cecilia;Qian, Weixing;Akfur, Christine;Berg, Lotta;Ekstroem, Fredrik;Linusson, Anna. And the article was included in Journal of Computer-Aided Molecular Design in 2015.Quality Control of tert-Butyl 4-(3-aminopropyl)piperazine-1-carboxylate This article mentions the following:
Scientific disciplines such as medicinal- and environmental chem., pharmacol., and toxicol. deal with the questions related to the effects small organic compounds exhort on biol. targets and the compounds’ physicochem. properties responsible for these effects. A common strategy in this endeavor is to establish structure-activity relationships (SARs). The aim of this work was to illustrate benefits of performing a statistical mol. design (SMD) and proper statistical anal. of the mols.’ properties before SAR and quant. structure-activity relationship (QSAR) anal. Our SMD followed by synthesis yielded a set of inhibitors of the enzyme acetylcholinesterase (AChE) that had very few inherent dependencies between the substructures in the mols. If such dependencies exist, they cause severe errors in SAR interpretation and predictions by QSAR-models, and leave a set of mols. less suitable for future decision-making. In our study, SAR- and QSAR models could show which mol. sub-structures and physicochem. features that were advantageous for the AChE inhibition. Finally, the QSAR model was used for the prediction of the inhibition of AChE by an external prediction set of mols. The accuracy of these predictions was asserted by statistical significance tests and by comparisons to simple but relevant reference models. In the experiment, the researchers used many compounds, for example, tert-Butyl 4-(3-aminopropyl)piperazine-1-carboxylate (cas: 373608-48-1Quality Control of tert-Butyl 4-(3-aminopropyl)piperazine-1-carboxylate).
tert-Butyl 4-(3-aminopropyl)piperazine-1-carboxylate (cas: 373608-48-1) belongs to piperazine derivatives. Simple N-substituted piperazines have been found in many drug molecules. Piperazines are very broad chemical group, covering a wide range of drugs from antidepressants to antihistamines. The connecting property of all these chemicals is the presence of a piperazine functional group.Quality Control of tert-Butyl 4-(3-aminopropyl)piperazine-1-carboxylate
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics