[throwitaway6512]

Computing capabilities inside this field. You can throw as much cpu time as you want at a bad model and it won’t mean anything. The value here is that it’s not just bruteforcing every concievable compound but instead goes through a sequence of potentially synthesisable drugs which are interesting according to docking simulations.

They could likely simulate tons more, but there is no guarentee that they are; Actually synthesizable, actually hit the target, aren’t toxic.

So at some point the current computing capabilites fall shot. But not because we can’t throw more cpu hours at the problem, simply because we don’t have the computational tools to cross those bery important barriers available at all.

[dekhn]

I developed the Exacycle idle computing system at Google and we ran extensive docking, with very good models of synthesizable drugs. Based on my in-depth knowledge of this field, along with extensive experience running a system that produced 1M CPU hours per hour 24/7 and made significant improvements in protein design and structure modelling.

Using more CPU time in this would have helped a lot.