Electronic structure informatics study on beta-lactam antibiotics

Abstract

The electronic similarity was calculated using electronic-structure calculations on beta-lactam antibacterial agent as descriptor. The ranking and the classification of antimicrobial agent were investigated. The correlation between electronic descriptors and minimum inhibitory concentration (MIC) of the antibacterial agent was also investigated. There was a correlation between the two categories of molecules, but clear correlations were not found for the molecules of the other categories. A regression model describing MIC for Escherichia coli showed that the correlation was found between the predicted value and the experimental value, indicating that the electronic descriptors are useful as explanatory variables to describe MIC.