关键词: 虚拟活性化合物, 自动生成, 酶抑制剂, 药效团, 计算化学

The described automatic generation of virtual bio-active compounds starts from pharmacophore and pre-selected fragments. The generation process consists of three stages: selection of fragments, assemblage of fragments and conformation flexible searching. This method is demonstrated by an example that sixteen virtual bio-active compounds weere generated starting from HIV-1 protease inhibitors pharmacophore in this work. The results of conformation analysis showed that the pharmacophore is contained in the favorite conformers of the generated structure. It was showed that this method could generate virtual bio-active structure effectively. In comparing of the results from 3D structure searching, the generated structures have novel structural features and they are easier to be synthesized.

Key words: ENZYME INHIBITOR, COMPUTATIONAL CHEMISTRY