ANN and PCA-ANN were adopted to investigate active components with toxicity to KB cell. RMS of the two methods were 1.530 and 1.516 respectively.

• 使用ANN与PCA-ANN对有抗肿瘤活性的活性成分进行QSAR研究；两种方法所建模型对测试集样本的RMS分别为1.；530与1