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跳出对已知结构进行经典最佳化的框框药厂研究目标之一是创制新药。实际上现在药物化学主要还是在改进已知药物的疗效。即使目前的QSAR法也只是为了使已知化合物的类似物最佳化。而且愈是探索越难达到构效上的创新。跳出二度空间的化学结构设计药物目前只有寻找新的先导化合物才能开阔思路,而从三度空间(3-D)来考察分子似可达到这一目的。事实上经典的二度化学分子结构式与三度空间的分子相比,已不能满足新药设计的要求,后者更能为构效关系提供信息。对映异构体具有令人意外的不同生物作用和分子生物学的“锁与钥匙”概念,是说明分子三度空间性质很重要的两个良好证
One of the goals of the study to jump out of the classic optimization of known structures is to create new drugs. In fact, pharmaceutical chemistry is still mainly improving the efficacy of known drugs. Even the current QSAR method is only intended to optimize analogs of known compounds. And the more exploration is more difficult to achieve the structural innovation. Chemical structures that break out of second-degree space Designing drugs is currently only looking for new lead compounds to broaden your mind, and looking at molecules from third-dimensional space (3-D) can do just that. In fact, the classical second-degree chemical structure can no longer meet the requirements of new drug design compared with the third-dimension molecules, which provide more information for the structure-activity relationship. Enantiomers have the surprising concept of “locks and keys” of different biological roles and molecular biology, two good evidence of the importance of the three dimensional nature of molecules