数量结构-活动关系
头孢菌素
偏最小二乘回归
主成分分析
数学
主成分回归
多元统计
模式识别(心理学)
计算机科学
人工智能
化学
统计
机器学习
抗生素
生物化学
作者
Ahmadreza Amraei,Али Ниази,Mohammad Alimmoradi,Bahram Delfan
出处
期刊:PubMed
日期:2018-01-01
卷期号:17 (4): 1240-1248
摘要
Thirty-one Cephalosporin compounds were modeled using the multivariate image analysis and applied to the quantitative structure activity relationship (MIA-QSAR) approach. The acid dissociation constants (pKa) of cephalosporins play a fundamental role in the mechanism of activity of cephalosporins. The antimicrobial activity of cephalosporins was related to their first pKa by different models. Bidimensional molecular structures (images) were used to calculate some pixel descriptors. The selection of pixels by successive projections algorithm (SPA) was done to achieve simple MIA-QSAR models; based on a small subset of pixels. In the present study, the performance of pixel selection technique using SPA for partial least squares (PLS) model was evaluated. The obtained model showed nice prediction ability with root mean square error of prediction (RMSEP) values of 0.402, 0.315, and 0.160 for principal component regression (PCR), PLS and SPA-PLS models respectively. Among the three methods, SPA-PLS was potentially useful in predicting the pKa of cephalosporins. The study showed the maximum structural efficacy is on pKa in a, b and c regions.
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