QSAR studies using the parashift system†

^†This paper is dedicated to the memory of our colleague and dear friend Martyn Ford who passed away in June 2007.

Abstract

A novel way of describing molecules in terms of their surfaces and local properties at the surfaces is described. The use of these surfaces and properties to explain chemical reactivity and model simple molecular properties has already been demonstrated. This study reports an examination of the use of these descriptions of molecules to model a simple chemical interaction (complex formation) and a diverse set of mutagens. Both of these systems have been modelled successfully and the results are discussed.

^†This paper is dedicated to the memory of our colleague and dear friend Martyn Ford who passed away in June 2007.

Keywords:

• spherical harmonic expansions
• surface properties
• charge-transfer complexes
• mutagenicity
• chemical reactivity
• 3-D QSAR

Acknowledgements

This work was supported by a BBSRC Follow-on Fund Award reference BB/E525985/1.

Notes

^†This paper is dedicated to the memory of our colleague and dear friend Martyn Ford who passed away in June 2007.

Note

1. ClogP values were missing for 3 “new” substituents–OCH(Me)₂, OPh and OCH₂Ph, so measured values as reported by the virtual computational chemistry lab website [www.vcclab.org] were used.