Abstract

Molecular docking is a pragmatic approach to exploit protein structure for novel ligand discovery. In the past few years, the number of molecules that can be easily docked, purchased and tested at low cost has grown from a few million to a few billion, enabling the discovery of new chemistry for new biology. This presentation will describe this approach and some of the freely available tools arising from our research. It will also show how compounds discovered using this approach have led to new understanding of the biology of the melatonin receptor and the sigma-2 receptor.