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Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study Using Neural Network-Based Structure-Activity Models

Hannah Rosa Friesacher,Ola Engkvist,Lewis Mervin,Yves Moreau,Adam Arany

Journal of Cheminformatics（2025）

Cited 0|Views13
Key words
Drug discovery,Deep learning,QSAR,Uncertainty estimation,Probability calibration,Bayesian neural network,Hamiltonian monte carlo sampling
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