CHEMISTRY, TOXICOLOGY, and QSAR: an introduction

By Giuseppina Gini and ASP students, Department of Electronics and Information, Politecnico di Milano

This short book is about QSAR models — their meaning and construction. It introduces basic notions of chemometrics, toxicology, and normative aspects. It is the result of a team project work developed with Luigi Cardamone, Magdalena Gocieva, Marina Mancusi, Rima Padovani, Lorenzo Tamellini of the ASP school of Politecnico di Milano and Politecnico di Torino. The level of exposition is neither deeply chemical nor informatics — even though some technical matters are touched on.   The material should be accessible and interesting to any kind of University students. The book is available in .pdf format free-of-charge from this website. One can download either individual chapters one-at-a-time or the entire book (1.3 Mb).


Download the Chapters:

The three experimental ways to assess the biological activity of a molecule: "in vivo" experiments, that is animal testing, "in vitro" experiments, that is using tissue culture cells, and "in silico" experiments, which refers to computer simulations.

  0. Front Matter

  1. Summary

  2. Toxicology and prediction

  3. The REACH regulation

  4. User’s requirements

  5. State of the art and tools

  6. Conclusion

  7. Bibliography

  8. Annex

Download the Entire Book:

CHEMISTRY, TOXICOLOGY, and QSAR: an introduction