7 years ago
2
This Chemist A.I. Will Invent New Drugs With Deep Learning
The project works by looking at existing molecules and creating new structures.
Continue Reading https://www.inverse.com
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Actually pharma companies have used computer simulations to create new drugs from existing ones for a while, but the search was guided mostly by the theory of pharmacophores, which was a more or less empirical theory. What's really cool about Alán's work is that he's replaced the pharmacophore theory with a deep neural network, so it can actually "learn" what works and what doesn't and come up with new answers that would be unavailable otherwise.
Yeah, it's a really exciting development. Hopefully soon the big pay off is new and effective treatments for drug resistant strains of viruses and bacteria.