Results of DEMETRA models

Nicolas Amaury, Emilio Benfenati, Elena Boriani, Mosè Casalegno, Antonio Chana, Qasim Chaudhry, Jacques R. Chrétien, Jane Cotterill, Frank Lemke, Nadège Piclin, Marco Pintore, Chiara Porcelli, Nicholas Price, Alessandra Roncaglioni, Andrey Toropov

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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.

Original languageEnglish
Title of host publicationQuantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes
PublisherElsevier
Pages201-281
Number of pages81
ISBN (Print)9780444527103
DOIs
Publication statusPublished - 2007

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ASJC Scopus subject areas

  • Agricultural and Biological Sciences(all)

Cite this

Amaury, N., Benfenati, E., Boriani, E., Casalegno, M., Chana, A., Chaudhry, Q., Chrétien, J. R., Cotterill, J., Lemke, F., Piclin, N., Pintore, M., Porcelli, C., Price, N., Roncaglioni, A., & Toropov, A. (2007). Results of DEMETRA models. In Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes (pp. 201-281). Elsevier. https://doi.org/10.1016/B978-044452710-3/50009-4