The power of computational chemistry to leverage stress testing of pharmaceuticals

INTRODUCTION It is a fundamental tenet of chemistry that the structural formula of any compound contains coded within it all that compound’s chemical, physical and biological properties.

(From Ref. 1 )

The above quotation states an article of faith that most chemists will generally accept as true. But do we yet understand “structure” suffi ciently that we no longer need to perform experimentation? Most would likely agree “not yet.”