A deep-learning view of chemical space designed to facilitate drug discovery — mentioned by tchitra

Thu, 09 Apr 2020 05:04:18 GMT

That's a good question and there are a number of ways to try to tackle this. One of the main reasons you cannot do QM simulations directly is that the high quality methods can cost Omega(n^6/eps) to get eps. relative accuracy (you can do better with DFT, but then you're making your life hard in other way). At a high-level (and I mean, 50,000 ft. level), here are the simplest way: 1) Do quantum mechanics simulations of interactions of a small number of atoms — two amino acids, two ethanol molecules. Then fit a classical function to the surface E[energy(radius between molecules, angles)], where…

Paper and discussion history. A mention is not an endorsement.

A deep-learning view of chemical space designed to facilitate drug discovery · HackerPapers discussions

A deep-learning view of chemical space designed to facilitate drug discovery — mentioned by tchitra