1997
DOI: 10.1007/bf02464156
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Study of the relationship between spatial structure and anticholinesterase activity of o-phosphorylate oximes

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Cited by 4 publications
(3 citation statements)
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“…Although QSAR models to predict K i (Johnson et al 1985;Plyamovatyi et al 1997;Ruark et al 2013;Lee and Barron 2016) and median lethal dose (LD 50 ) values (Devillers 2004;Bermúdez-Saldaña and Cronin 2006;García-Domenech et al 2007;Zhao and Yu 2013;Camacho-Mendoza et al 2018;Ding et al 2018) have been reported, these models suffer from small datasets, insufficient structural structure diversity, oversimplified modeling algorithms, and the lack of both strict validation and applicability domain (AD) evaluations; thus, their practical use is limited. For example, based on semi-empirical quantum chemical (QC) descriptors, Johnson et al (1985) constructed linear QSAR models of 19 OPs with their hydrolysis rate constants using a stepwise linear regression analysis method.…”
Section: Introductionmentioning
confidence: 99%
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“…Although QSAR models to predict K i (Johnson et al 1985;Plyamovatyi et al 1997;Ruark et al 2013;Lee and Barron 2016) and median lethal dose (LD 50 ) values (Devillers 2004;Bermúdez-Saldaña and Cronin 2006;García-Domenech et al 2007;Zhao and Yu 2013;Camacho-Mendoza et al 2018;Ding et al 2018) have been reported, these models suffer from small datasets, insufficient structural structure diversity, oversimplified modeling algorithms, and the lack of both strict validation and applicability domain (AD) evaluations; thus, their practical use is limited. For example, based on semi-empirical quantum chemical (QC) descriptors, Johnson et al (1985) constructed linear QSAR models of 19 OPs with their hydrolysis rate constants using a stepwise linear regression analysis method.…”
Section: Introductionmentioning
confidence: 99%
“…They found that the hydrolysis rates of OPs are closely related to the charge of the phosphorus atom and the steric effects of the leaving group. Plyamovatyi et al (1997) constructed linear QSAR models for the K i values of 41 OPs with respect to human AChE (hAChE) using empirical and experimental parameters related to the hydrophobic, spatial, and electronic properties of the OP substituents. Although the correlation coefficient of the best model was relatively high ( r = 0.936 ), the structures of these OPs were homologs.…”
Section: Introductionmentioning
confidence: 99%
“…In this study, we analyzed data on the antiesterase activity and selectivity of 58 O phosphorylated oximes [6][7][8][9] containing phosphate (1), thiophosphate (2), (3), and phenylphosphonate (4) fragments with different leaving groups.…”
mentioning
confidence: 99%