Toxicity is one of the major reasons causing a drug failure.Therefore,in order to advoid and reduce the high price of drug failures due to the toxicity in late development,it is essential to determine potential toxicity problems as early as possible.In this paper the mechanism of drug-caused toxicity in various injured organs,such as liver,heart,and kedney,was analyzed and summarized and computational methods corresponding to different toxicity mechanisms have been listed to predict toxicity of drugs.These computational methods could be feasible in the comprehensive analysis on reactivity of metabolite,ion transporter,and ion channel,and may be useful in improving the accuracy of toxicity prediction.