Author

S. Tiwari

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Open access Aug 2026

Quantitative Structural Thresholds for Blood–Brain Barrier Permeability Derived from Experimental logBB Measurements

Background/Objectives: Rules for predicting blood–brain barrier (BBB) permeability, including the CNS multiparameter optimization (CNS MPO) score, Lipinski’s Rule of Five, and Veber’s rules, were developed using relatively limited datasets and have not been systematically re-evaluated using modern large-scale experimen...

S. Tiwari, Katarzyna Mądra-Gackowska, Marcin Gackowski et al. · Pharmaceutics · 0 citations

Open access Aug 2026

Evaluating the Incremental Value of Three-Dimensional Conformer Descriptors for Blood–Brain Barrier Permeability Prediction Using the B3DB Benchmark Dataset

3D conformer descriptors provided limited incremental value and no scaffold-robust advantage over well-curated 2D molecular representations for BBB permeability predictions, highlighting the central role of desolvation in BBB permeability predictions.

S. Tiwari, Katarzyna Mądra-Gackowska, Marcin Gackowski et al. · Pharmaceutics · 0 citations

Open access Sep 2026

Interpretable Machine Learning for Mechanical Property Prediction of 5Cr-0.5Mo Steel: SHAP Explainability, Multi-Model Comparison, and Uncertainty Quantification

5Cr-0.5Mo ferritic steels are widely used in high-temperature power-plant components. Although artificial neural network (ANN) models have shown good performance in predicting tensile properties, they provide limited insight into predictions and generally do not quantify the uncertainty. In this study, three tree-based...

S. Tiwari, H. Ahn, Jongwon Lee et al. · Metals · 0 citations