目的 建立1种快速高效的反向寻靶的计算机模拟方法,用来预测具有抗肿瘤活性的海洋小分子化合物潜在抗肿瘤靶点.方法 利用生物信息学手段,通过寻找与肿瘤相关的调控蛋白和抗肿瘤的靶标蛋白,构建出1个小规模的抗肿瘤蛋白数据库,建立1种比较准确的计算机反向寻靶的方法,并通过已知实验数据验证该方法的可靠性.结果 借助计算机软件模拟分子与靶蛋白的对接,发展了1种基于结构的反向寻靶的计算机模拟方法.结论 结果显示该方法能准确、快速且廉价的预测配体小分子与靶标蛋白的结合情况,从而加速了海洋小分子化合物抗肿瘤靶点的寻找.“,”Objective To establish a fast and efficient computational approach for reverse target finding of the marine small molecular compounds with antitumor biological activity.Methods This experiment mainly used the method of bioinformatics,through finding proteins related to tumor,to construct a small scale antitumor protein database,and established an accurate computational reverse target finding approach.The accuracy of this method was validated through the known experimental data.Results A computational reverse target finding method was developed based on structural molecular docking.Conclusion The known experimental results showed that this method could fast,accurately and economically predict the probable targets of the marine small molecular compounds for speeding up the search of the antitumor target.