As our work matures, we have been looking to take the next steps involved in computational drug design. Our work here focuses on building a complete pipeline, starting with new methods for docking (work by Kim Branson in the Pande lab) to filter a million molecule library down to 100 to 1000 molecules and then use free energy methods (work by Guha Jayachandran, Michael Shirts, and John Chodera in the Pande lab) to filter this down to 10 to 100 molecules to assay experimentally (currently done by Kim Branson in the Pande lab and in collaboration with other labs as well).
