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总结了计算机辅助药物设计目前的状况,重点讨论了基于结构类的虚拟筛选方法,特别是分子对接方法。在药物发现过程中,这些方法除了在早期的从数据库到命中阶段可节省费用外,还能提供其他有用信息吗?本综述试图通过探究大量现有对接方法的优缺点来回答这一问题。结果表明:基于结构的药物设计还没有实现其早期的所有目标,还需要广泛深入地进行研究,应用时也需谨慎。令人兴奋的是当与其他互补的药物设计途径,如基于配体的方法,相结合时基于结构的方法是最好的。从这一点上看,基于结构的药物设计方法在现代药物发现这一多学科的交叉领域中还应该发挥更多的作用。
The current situation of computer-aided drug design is summarized, focusing on structural-based virtual screening methods, especially molecular docking methods. Can these methods provide additional useful information beyond drug discovery in the early stages of database-to-hit phase? This review seeks to answer this question by exploring the pros and cons of a large number of existing docking methods. The results show that structure-based drug design has not yet achieved all of its early goals and requires extensive and in-depth research, with caution in application. Excitingly, the structure-based approach is best when combined with other complementary drug design approaches, such as ligand-based approaches. From this point of view, structure-based drug design methods should play more roles in the multidisciplinary intersection of modern drug discovery.