The overall process in the context of DEMETRA models involves a careful selection of the data, a check of the chemical structures, and the calculation of thousands of descriptors and fragments, and on that basis a development of hundreds of models. Current computer techniques allow the exploration of a huge space of possibilities in a short time, facilitating the task. This chapter explores a full battery of models. Many of the models are not valid, and the performances are poor. However, a certain number of models give interesting results. Good results are obtained with the use of different models and different chemical descriptors. The heterogeneity of the methodologies increases the robustness of the results, once comparable results are obtained. Indeed, one model can support the other, especially when the starting point and methodology are different.
ASJC Scopus subject areas
- Agricultural and Biological Sciences(all)