Comparative molecular surface analysis: a novel tool for drug design and molecular diversity studies.
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.
Polanski
Jaroslaw
J
Department of Organic Chemistry, Institute of Chemistry, University of Silesia, PL-40-006 Katowice, Poland. Polanski@us.edu.pl
Gieleciak
Rafal
R
D019380:Anti-HIV Agents / Q000737:chemistry; D020650:Combinatorial Chemistry Techniques; D018492:Dopamine Antagonists / Q000737:chemistry; D015195:Drug Design; D019427:HIV Integrase / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity; D013499:Surface Properties
D019380:Anti-HIV Agents; D018492:Dopamine Antagonists; D019427:HIV Integrase