[cing]

I know that docking using GPU is about an order of magnitude faster than CPU (see today's Schrodinger 2019-1 release notes, https://youtu.be/K4AYdBvuOe4?t=90). Is there a way of doing GPU accelerated precomputation though?

[momeara]

Hey Chris--We're right now using a mix of commercial and open source software like Omega, Corina, AMSOL, and Mol2DB. Probably the slowest step is generating the partial charges for each conformer with a reasonably high quality semi-empirical forcefield. I'm not sure if there are competitive (in terms of quality) GPU based methods, but if there were methods that were ~1000 times faster as can be the case for GPU based methods, it would definitely speed up the pre-computation or make on-the-fly prep feasible. Do you have any ideas of where we should look?