Quantitative structure-activity relationship (QSAR) problems do not have, in general, linear solutions, and the problem is how to model those situations. Another consideration is that the nonlinear model should not be assumed but should emerge from data analysis. This chapter integrates the best models individually developed for each endpoint into a hybrid system for that endpoint. This has to be flexible to accept further inputs or modules, if available. Whereas inputs to the basic models are the chemical descriptors, input to the hybrid model are the n values predicted for each molecule by the n integrated models; the output is always the toxicity for that molecule. The basic theory behind the combinations, as well as the models obtained is illustrated.
ASJC Scopus subject areas
- Agricultural and Biological Sciences(all)