title: Predicting the activity and toxicity of new psychoactive substances: a pharmaceutical industry perspective.
abstract: Predicting the effect that new compounds might have when administered to human beings is a common desire shared by researchers in the pharmaceutical industry and those interested in psychoactive compounds (illicit or otherwise). The experience of the pharmaceutical industry is that making such predictions at a usefully accurate level is not only difficult but that even when billions of dollars are spent to ensure that only compounds likely to have a desired effect without unacceptable side-effects are dosed to humans in clinical trials, they fail in more than 90% of cases. A range of experimental and computational techniques is used and they are placed in their context in this paper. The particular roles played by computational techniques and their limitations are highlighted; these techniques are used primarily to reduce the number of experiments that must be performed but cannot replace those experiments.
authors.affiliation: Liverpool John Moores University, James Parsons Building, Byrom Street, Liverpool, L3 3AF, UK.
authors.forename: Andrew G
authors.initials: AG
authors.lastname: Leach
mesh_terms: D003198:Computer Simulation; D004345:Drug Industry; D006801:Humans; D013287:Illicit Drugs / Q000494:pharmacology* / Q000633:toxicity*; D008954:Models, Biological; D011619:Psychotropic Drugs / Q000494:pharmacology* / Q000633:toxicity*
chemical_list: D013287:Illicit Drugs; D011619:Psychotropic Drugs
keywords: computational chemistry; illicit compounds; pharmaceutical industry; psychoactive drug