数量结构-活动关系
位阻效应
数学
线性回归
类型(生物学)
化学
标准差
非线性回归
回归分析
计算化学
应用数学
立体化学
生物系统
统计
生物
生态学
作者
Leonardo Pisani,Modesto de Candia,Mariagrazia Rullo,Cosimo Altomare
出处
期刊:Methods in molecular biology
日期:2022-09-29
卷期号:: 207-220
被引量:2
标识
DOI:10.1007/978-1-0716-2643-6_16
摘要
Hansch-type regression analysis enables the derivation of quantitative structure-activity relationship (QSAR) equations correlating bioactivity data with physicochemical parameters accounting for hydrophobicity, electronic properties, and steric effects of molecules or functional groups (substituents). Two datasets of MAO A and B inhibitors were enrolled in prototypical workflows employing multiparametric stepwise regression analysis, which includes linear and nonlinear (generally quadratic) terms. The optimal choice of variables (and/or combinations thereof) along with statistical validation yielded two robust equations describing MAO B potency and B/A selectivity, which included three and one parameter(s), respectively, and explained more than 80% of y-variance (r2) with low standard deviation (s) and good statistical significance (F, Fisher value).
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