Bogacewicz R, Trylska J, Geller M
Interdisciplinary Centre of Mathematical & Computational Modelling, University of Warsaw, 5A Pawińskiego Str., 02-106 Warsaw, Poland.
Acta Pol Pharm. 2000 Nov;57 Suppl:25-8.
Performance of the Ludi (Insight II--MSI, ver. 98.0) program for computer-aided Ligand Design was tested using four crystallographic complexes of inhibitors with the HIV-1 protease. Possibility of reconstruction of the side chains and the peptide bond of the inhibitors, as well as attempt to construct de novo the central parts of these inhibitors, starting from the native structure of the enzyme, was studied. Results points that Ludi, although helpful, is merely initial tool for computer aided drug design. Moreover, some improvement of the program code is needed.
使用四种抑制剂与HIV-1蛋白酶的晶体复合物，对用于计算机辅助配体设计的Ludi（Insight II--MSI，版本98.0）程序的性能进行了测试。研究了重建抑制剂侧链和肽键的可能性，以及从酶的天然结构开始从头构建这些抑制剂中心部分的尝试。结果表明，Ludi虽然有帮助，但仅仅是计算机辅助药物设计的初始工具。此外，程序代码需要一些改进。
