头孢菌素类抗生素毒性的定量构效关系预测研究

his article trys to buid a QSAR model to predict cephalosporin antibiotics toxicity and find out the relationship between 25 cephalosporin antibiotics' structure parameters and their median lethal dose (LD50) data. We firstly use the CODESSA software to calculate 554 descriptors, including composition, topology, geometry, electronics, and quantum chemistry molecular descriptors. Then we use a heuristic algorithm to select the optimal molecular descriptors to build a multi-linear function. The results show that when using 7 descriptors, the higest correlation coefficient and cross-validation coefficient are obtained and the correlation coefficient R2 is 0.9470.