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Artificial Intelligence Model Finds Potential Drug Molecules a Thousand Times Faster

Artificial intelligence model finds potential drug molecules thousand times faster
EquiBind (cyan) predicts the ligand that could fit into a protein pocket (green). The true conformation is in pink. Credit: Hannes Stärk et al

The entirety of the known universe is teeming with an infinite number of molecules. But what fraction of these molecules have potential drug-like traits that can be used to develop life-saving drug treatments? Millions? Billions? Trillions? The answer: novemdecillion, or 10^60. This gargantuan number prolongs the drug development process for fast-spreading diseases like COVID-19 because it is far beyond what existing drug design models can compute. To put it into perspective, the Milky Way has about 100 thousand million, or 10^8, stars.

In a paper that will be presented at the International Conference on Machine Learning (ICML), MIT research...

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