Luo Z, Wang R, Lai L
Institute of Physical Chemistry, Peking University, Beijing, P.R. China.
J Chem Inf Comput Sci. 1996 Nov-Dec;36(6):1187-94. doi: 10.1021/ci950277w.
A novel method, RASSE, has been developed to suggest reasonable structures which can fit well to the binding sites of receptors. Molecules are generated by an iterative growing procedure in which atoms are added to existing fragments. Potential ligands are then picked out by special scoring rules. This atomgrowing based method is characterized by combinatorial searching of atom types and conformations. To some extent, it is the computer simulation of combinatorial chemistry. This method has been applied to the design of inhibitors for E. coli dihydrofolate reductase and human phospholipase A2. The results demonstrate that this program is capable of generating reasonable structures, thus proving its power in drug design.
一种名为RASSE的新方法已被开发出来，用于提出能很好适配受体结合位点的合理结构。分子通过迭代生长过程生成，在此过程中原子被添加到现有的片段上。然后通过特殊的评分规则挑选出潜在的配体。这种基于原子生长的方法的特点是对原子类型和构象进行组合搜索。在某种程度上，它是组合化学的计算机模拟。该方法已应用于大肠杆菌二氢叶酸还原酶和人磷脂酶A2抑制剂的设计。结果表明，该程序能够生成合理的结构，从而证明了其在药物设计中的能力。
