Despite what you may think, given the investment in industrial scale pharmacology and chemistry, drug discovery is still a cottage industry. Small focussed groups of scientists combine diverse expertise from pharmacology and biology to synthesis and design, wrestling with complex and uncertain data. It is a poorly defined science, with undefined outcomes, often guided by rule-of-thumb, intuition and sheer luck. Bringing the logic of computation to the chaos of biology is very difficult, but every so often we succeed beyond our wildest dreams. Since this is the 50th anniversary of The Journal of Chemical Information and Modeling, I would like to review some of our work on novel algorithms and drug discovery, focussing on GPCR's, over the past twenty years and in particular identify some things that worked, some that didn't and also challenge some views of where modelling and computation should be applied, and where it shouldn't (yet).

Computers and drug discovery: From duds to $5B drugs

240th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.