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Utkarsh Patel

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#graph neural networks Open access Sep 2026

Conformal Prediction and Multi-Ensemble Gradient Boosting for Subtype-Selective Binding Affinity Estimation Across Human Adenosine Receptors

Subtype selectivity across human adenosine GPCRs remains an intractable medicinal chemistry challenge. The four orthosteric binding pockets share over 70% sequence homology across transmembrane helices III, V, VI, and VII. Consequently, standard QSAR models fail prospectively. They suffer from systemic scaffold leakage...

Utkarsh Patel · ChemRxiv · 0 citations