Drug discovery analysis software tools and databases
The goal of drug discovery is to identify, optimize and clinically validate those compounds that bind and modulate the function of a target protein implicated in a disease state. A drug molecule must possess certain geometry and physicochemical properties in order to have a sufficiently high binding affinity toward a given macromolecular target. As a result, the number of bioactive compounds is very small compared to a vast collection of candidate compounds.
(Fang et al., 2016) GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing. PLoS One.