Quantitative Structure-Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES

被引：1
作者：
Toropova, Alla P. [1 ]
Toropov, Andrey A. [1 ]
Roncaglioni, Alessandra [1 ]
Benfenati, Emilio [1 ]
机构：
[1] Ist Ric Farmacolog Mario Negri IRCCS, Dept Environm Hlth Sci, Lab Environm Chem & Toxicol, Via Mario Negri 2, I-20156 Milan, Italy
来源：
MACROMOL | 2024年 / 4卷 / 02期
关键词：
ACE inhibitory activities; short-chain peptides of goat milk; quasi-SMILES; QSAR; Monte Carlo method; CORAL software; DRUG DESIGN METHODOLOGIES; MONTE-CARLO OPTIMIZATION; ADSORPTION AFFINITY; ECLECTIC DATA; QSAR MODEL; GRAPH; PREDICTION; INDEX; NANOPARTICLES; CYTOTOXICITY;
D O I：
10.3390/macromol4020022
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
The inhibitory activity of peptides on angiotensin-converting enzyme (ACE) is a measure of their antihypertensive potential. Quantitative structure-activity relationship (QSAR) models obtained based on the analysis of sequences of amino acids are suggested. The average determination coefficient for the active training sets is 0.36 +/- 0.07. The average determination coefficient for validation sets is 0.79 +/- 0.02. The paradoxical situation is caused by applying the vector of ideality of correlation, which improves the statistical quality of a model for the calibration and validation sets but is detrimental to the statistical quality of models for the training sets.
引用
收藏
页码：387 / 400
页数：14
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