A topological sub-structural approach to the mutagenic activity in dental monomers. 3. Heterogeneous set of compounds

摘要

The topological sub-structural molecular design (TOPS-MODE) approach has been applied to the study of mutagenic properties in a heterogeneous set of dental monomers. A model able to describe close to 90% of the experimental variance in the values for mutagenic activity of 41 dental monomers through genetic algorithm was developed with the use of the mentioned approach. Also, a study for the determination of the optimal number of variables in the equation and potential outliers was carried out. Finally, the TOPS-MODE approach was used to derive the contribution of different fragments to the mutagenic activity. (c) 2005 Elsevier Ltd. All rights reserved.