Baricic P, Mackov M
Drug Research Institute, Modra, Slovak Republic.
J Mol Graph. 1995 Jun;13(3):184-9, 198. doi: 10.1016/0263-7855(95)00028-5.
MOLGEN is a comprehensive molecular modeling package that runs on personal computers and allows building, drawing, storing, and comparison of molecular structures. The system contains modules for geometry optimization and conformational analysis, and modules for calculation and description of lipophilicity and electrostatic potentials and for their three-dimensional matching based on gnomonic projection. Described here are a systematic conformation search running on PCs and a new approach to 3D similarity analysis of lipophilic potentials. The drug design applicability of the program is further enhanced by database facilities for retrieving and storing any structure data sets. The program features and examples of its applications are presented.
MOLGEN是一个综合分子建模软件包，可在个人计算机上运行，允许构建、绘制、存储和比较分子结构。该系统包含用于几何优化和构象分析的模块，以及用于计算和描述亲脂性和静电势及其基于球极平面投影的三维匹配的模块。本文描述了在个人计算机上运行的系统构象搜索以及亲脂性势三维相似性分析的新方法。通过用于检索和存储任何结构数据集的数据库工具，该程序在药物设计方面的适用性得到了进一步增强。文中介绍了该程序的功能及其应用示例。
