A QSAR Study Based on SVM for the Compound of Hydroxyl Benzoic Esters

Abstract EN

Hydroxyl benzoic esters are preservative, being widely used in food, medicine, and cosmetics.

To explore the relationship between the molecular structure and antibacterial activity of these compounds and predict the compounds with similar structures, Quantitative Structure-Activity Relationship (QSAR) models of 25 kinds of hydroxyl benzoic esters with the quantum chemical parameters and molecular connectivity indexes are built based on support vector machine (SVM) by using R language.

The External Standard Deviation Error of Prediction (SDEPext), fitting correlation coefficient (R2), and leave-one-out cross-validation (Q2LOO) are used to value the reliability, stability, and predictive ability of models.

The results show that R2 and Q2LOO of 4 kinds of nonlinear models are more than 0.6 and SDEPext is 0.213, 0.222, 0.189, and 0.218, respectively.

Compared with the multiple linear regression (MLR) model (R2=0.421, RSD = 0.260), the correlation coefficient and the standard deviation are both better than MLR.

The reliability, stability, robustness, and external predictive ability of models are good, particularly of the model of linear kernel function and eps-regression type.

This model can predict the antimicrobial activity of the compounds with similar structure in the applicability domain.