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by dekhn 548 days ago
There was nothing rudimentary about Folding@Home (either in the MD engine or the MSM clustering method), and my paper on GPCRs that used Folding@Home regularly gets cites from pharma (we helped establish the idea that treating proteins as being a single structure at the global energy minimum was too simplistic to design drugs). But F@H was never really a serious attempt at drug discovery- it was intended to probe the underlying physics of protein folding, which is tangentially related.

In drug discovery, we'd love to be able to show that virtual screening really worked- if you could do docking against a protein to find good leads affordably, and also ensure that the resulting leads were likely to pass FDA review (IE, effective and non-toxic), that could potentially greatly increase the rate of discovery.