University of Florida: Artificial Intelligence ("Anakin") used to develop drug treatments

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For the past year, the University of Florida doctoral student and colleagues have been developing software using artificial intelligence, specifically a neural network, that can be taught and even learn on its own

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The software is called ANAKIN-ME (Accurate NeurAl networK engINe for Molecular Energies) or Ani for short. And describing Ani as “fast” is an understatement.

In order to bind a molecule to a protein, researchers need to understand the molecule’s energy. Smith taught the neural network to calculate energies and forces in molecules hundreds of thousands of times faster than the previous most accurate method — and much more accurately than the quickest methods that currently exist.

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“Drugs that used to take decades to test can be tested in months,” said Roitberg, who emphasized the software’s accuracy.

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“The idea was to design a method that works the same way they teach cars to drive. You don’t teach a car to drive down a straight road and then expect it to take corners, for instance, “ said Smith, a UF Foundation graduate fellowship recipient. “Because molecules move, I realized we needed to design a way to teach the neural network that things are not rigid.”

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Though it’s already advanced, Ani is still learning. It knows organic chemistry, but eventually the network might be able to train itself to perform even more accurately.

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