计算药物-受体相互作用结合能的一种新方法

A NEW METHOD FOR ESTIMATING THE BINDING ENERGY OF DRUG-RECEPTOR INTERACTION

本文通过药物功能团在药物-受体相互作用中能量贡献的分析,得到了一个计算药物-受体相互作用结合能的计算式,用以简便地计算结合能,据此可推测药物与受体的相互作用情况。

A formula for esrimating the binding energy of drug-receptor interactin was obtained through analyzing the energy contribution of drug functional groups during the process of drug-receptor ,interaction. The formula,on which iefering of the circumstances of the interaction between drug and its receptor could base,works well in simplifying the estimation of binding ener-