合理的药物设计的最终目标是预言或估计化合物的药物动力学、药效学性质以及它们的毒性。近二、三十年来,药物设计有了长足的发展,构-效关系分析已从定性转向定量。许多定量结构-活性关系(QSAR)分析是建立某预定时间内产生特定药效所必须的化合物剂量与它们的理化性质的关系。但是,QSAR 分析往往未能阐述特定生物 The ultimate goal of rational drug design is to predict or estimate the pharmacokinetic, pharmacodynamic properties of compounds and their toxicity. Nearly two or three decades, the design of the drug has made great progress, the structure-effectiveness relationship has been changed from qualitative to quantitative. Many quantitative structure-activity relationship (QSAR) analyzes are the relationship between the dose of a compound that is necessary to establish a given effect over a predetermined period of time and their physico-chemical properties. However, QSAR analysis often fails to address specific organisms