Papers | Joshua Berkowitz

3 Articles

drug discovery ×

GraphBAN Marries Graphs and LLMs to Predict New Compound-Protein Interactions

Understanding how small molecules interact with proteins is a cornerstone of modern drug discovery. These compound–protein interactions (CPIs) determine whether a candidate molecule can modulate a bio...

BAN CDAN compound-protein interactions domain adaptation drug discovery graph neural networks knowledge distillation

Nov 2, 2025

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SPR Finds Small-Molecule Binders For CHI3L1, A Hard Cancer Target

Cancer cells often rely on proteins that don't behave like typical enzymes to survive and spread. One such protein is CHI3L1 (also called YKL-40) , which cancer cells secrete to communicate with ...

brain cancer cancer CHI3L1 drug discovery glioblastoma small molecules SPR STAT3 surface plasmon resonance YKL-40

Oct 14, 2025

0 1078

Hybrid Quantum-Classical Algorithms: Transforming Molecular Simulations for Drug Discovery and Materials Science

Predicting complex chemical reactions has long challenged scientists, especially when speed and accuracy are critical. Recent advances are reshaping this landscape. Researchers have unveiled a hybrid ...

drug discovery error mitigation GPU acceleration hybrid algorithms molecular simulation quantum chemistry quantum computing transition metal complexes

Jul 25, 2025

0 2442

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