Polanski Jaroslaw, Gieleciak Rafal
Department of Organic Chemistry, Institute of Chemistry, University of Silesia, PL-40-006 Katowice, Poland.
Mol Divers. 2003;7(1):45-59. doi: 10.1023/b:modi.0000006536.02970.f0.
The application of the SOM network in drug design and molecular diversity is discussed. In particular, examples of the applications of the Comparative Molecular Surface Analysis (CoMSA) are reviewed. Molecular surface is a fuzzy category, inspired by the macroscopic world, which has no unique equivalent in the molecular scale. However, it is somewhere near the area where the molecular recognition processes are taking place. Consequently, the methods that analyze this region promise better efficiency than procedures that are based on uniform grids. An important advantage of the CoMSA method is the possibility for the generation of fuzzy molecular representations together with its ability to discover such aspects of molecular similarity that can be easily overlooked by a chemist. The ability for data compression is a further advantage. It has also been shown that the fast processing of the comparative Kohonen mapping enables one to implement this method in the field of molecular diversity.
讨论了自组织映射（SOM）网络在药物设计和分子多样性方面的应用。特别回顾了比较分子表面分析（CoMSA）的应用实例。分子表面是一个受宏观世界启发的模糊范畴，在分子尺度上没有唯一对应的等效物。然而，它接近分子识别过程发生的区域。因此，分析该区域的方法有望比基于均匀网格的程序具有更高的效率。CoMSA方法的一个重要优点是能够生成模糊分子表示，以及发现化学家可能容易忽略的分子相似性方面。数据压缩能力是另一个优点。还表明，比较Kohonen映射的快速处理使该方法能够在分子多样性领域中得以应用。
