Large scale docking strategy

Large-Scale Docking Strategy

You have your dockfiles and you've optimized your spheres and other sampling parameters so that DOCK 3.8 runs fast. You have several options.

• 1. you can run on Wynton. Wynton has 18,000 cores and with a bit of luck you can get 2000 at least some of the time.

• 2. you can run on AWS. AWS is pretty easy to use, but the costs are uncapped. Monitor usage carefully. Check your bill every day while it is running.

• 3. you can run on gimel. That's a challenge, because we don't have that many cores, and they are doing a lot of other things.

• 4. You can try a hybrid strategy. You can do your "informer set" screens on gimel. Fragment-like screens also run very fast on that platform. You can run in lead-like, say up to H24, on Wynton, meanwhile running H25-H29 on AWS, then combining them at the end.