计算机模拟技术与中药,中药补气与活血分子作用机理的计算机模拟

Abstract:

Benefiting Qi and activating blood mechanism of traditional Chinese medicine (TCM) at the molecular level were studied by computational methods including analysis of molecular similarity, molecular docking, and the technology of network. It was found that computer methods could distinguish the structural diversity of compounds fromTCMand could reveal the molecular mechanism of the interaction between effective compounds and their related targets. The construction and analysis could intuitively trace out the cluster and diversity of compounds, as well as the complex molecular mechanismof the effective compounds and the related targets.