Demonstrates improved solvent capability and logBB prediction accuracy, suggesting enhanced ADMET descriptor predictions.
= 97) sets, with RMSE ≈ 0.65 log units and MAE ≈ 0.5 log units, and demonstrates improved rank ordering on the test set (Kendall's tau = 0.45). Overall, this work extends PBSA applicability to a wide range of solvents and establishes physically motivated and computationally efficient approaches for predicting some key ADMET descriptors.
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Niu et al. (2026) studied this question.
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