Data Mining on Structure-Activity/Property Relationships Models
Sorana Daniela Bolboaca, Lorentz Jäntschi · 2007
Abstract: Molecular descriptors family on structure-activity/property relationships studies were carried out in order to identify the link between compounds structure and their activity/property. A number of fifty-five classes of properties or activities of different compounds sets were investigated. Single and multi-varied linear regression models using molecular descriptors as variables were identified. The models with estimation and prediction abilities and associated characteristics were stored into a database. A data mining analysis using classification and clustering were applied on the obtained database for searching and extracting useful information. The methodology applied in searching and extracting for information and the obtained results are presented. Key words: Knowledge-Discovery in Database (KDD) cluster analysis Structure-Activity/Property Relationships (SAR/SPR) Molecular Descriptors Family (MDF)