The correlationship between electronic structures of polyoxometalates based onDFT-DVM and antitumor activities of polyoxometalates could be expressedcorrectly by WQTI.

• 利用加权量子拓扑指数建立了抗肿瘤多酸的电子结构及其抗肿瘤活性之间的构效关系；