A schematic diagram of the mechanisms built into each cell in the in silico hepatocyte cultures. Checkmarks indicate events affected by the physical and chemical properties of a specific virtual drug object. For example, depending on such properties a given drug bound to an enzyme can have a different probability of being metabolized or released. (Source: Drug Metab Dispos. 2011 Oct;39(10):p. 1910-20)
A holy grail of drug discovery is to answer key questions about potential new drugs less by experiments in petri dishes and lab animals and more by faster, cheaper engineering efforts using predictive computer models.