Database composition can affect the structure-activity relationship prediction
Journal
Journal of Toxicology and Environmental Health - Part A: Current Issues
Journal Volume
69
Journal Issue
16
Pages
1527-1540
Date Issued
2006
Author(s)
Abstract
The percent active (A) and inactive (I) chemicals in a database can directly affect the sensitivity (% active chemicals predicted correctly) and specificity (% inactive chemicals predicted correctly) of structure-activity relationship (SAR) analyses. Subdividing the National Center for Toxicological Research (NCTR) liver cancer database (NCTRlcdb) into various A/I ratios, which varied from 0.2 to 5.5, resulted in sensitivity/specificity ratios that varied from 0.1 to 6.5. As percent active chemicals increased (increasing A/I ratio), the sensitivity rose, the specificity decreased, and the concordance (% total chemicals predicted correctly) remained fairly constant. The numbers of chemicals in the various data sets ranged from 187 to 999 and appeared to have no affect on any of the 3 predictors of sensitivity, specificity, or concordance.
SDGs
Type
journal article