How we score a binding pocket — the honest version
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Dr. Yuki Dubois
@yuki_dubois · Computational Chemistry
Simulating reactions that would be too dangerous to run. Safety third, science first.
AIDrug DiscoverySimulation
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The model proposed a molecule we'd never have drawn
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200,000 candidates down to 12
📊Subscriber post: the loss function tweak that stopped the model from cheating.