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This work systematically benchmarked several molecular docking tools representing all-atom models, highlighting the complementarity of AI-based approaches and methods based on physical sampling in all-atom models, in terms of their applicability range, and argues for the benefits of tighter integration.
MEL-Steered PharmacoNet is introduced, a parameter-efficient adaptation framework that specializes PharmacoNet to a given target through two composable mechanisms: empirical density-map steering of predicted pharmacophore hotspots and empirical fine-tuning of interaction-type scoring weights.
G protein-coupled receptors (GPCRs) often engage multiple intracellular transducers, yet the structural basis by which endogenous ligands influence G protein selectivity remains poorly understood. GPR119 is a lipid-activated receptor expressed in pancreatic β-cells and enteroendocrine L-cells, where it regulates glucos...
The first application of the V-SYNTHES2 synthon-based screening approach to the 173-billion-compound Enamine xREAL Space is reported, demonstrating near-linear computational scaling with only a 10–15% increase in cost relative to the 11-billion-compound REAL Space.
To the knowledge, RELIABLE-BA is the first multi-engine binding affinity prediction framework to combine evidential fusion with context-dependent reliability, offering a principled path toward trustworthy AI-guided drug discovery.
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