Jackson R C
Agouron Pharmaceuticals Inc, San Diego, USA.
Curr Opin Biotechnol. 1995 Dec;6(6):646-51. doi: 10.1016/0958-1669(95)80106-5.
Recent advances in computational methods for drug design include developments in quantitative structure-activity relationship approaches as well as novel structure-based strategies. Many new protein structures of pharmaceutical interest have been solved, a number of which contain a bound inhibitor. Continued progress has been reported in algorithms for de novo design, ligand docking, and scoring of protein-ligand binding energy. Meanwhile, several drugs that were designed by intensive use of computational methods are advancing through clinical trials.
药物设计计算方法的最新进展包括定量构效关系方法的发展以及基于结构的新策略。许多具有药物研究价值的新蛋白质结构已得到解析，其中一些含有结合抑制剂。在从头设计、配体对接和蛋白质-配体结合能评分算法方面也有持续进展的报道。与此同时，一些通过大量使用计算方法设计的药物正在推进临床试验。
