Author

H. Phung

2 papers indexed here

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Jul 2026

Tetrapeptide inhibitors of BACE-1 revealed by combined data-driven screening and physics-based free-energy refinement.

An integrated machine learning-to- free energy perturbation (FEP) pipeline is reported, combining XGBoost-based screening, molecular docking, replicate explicit-solvent molecular dynamics (MD), and absolute FEP calculations, as a multi-stage alternative to single-scoring approaches for tetrapeptide lead discovery again...

Trung Hai Nguyen, Hang‐Nguyet‐Thi Nguyen, Minh Quan Pham et al. · Molecular diversity · 0 citations

Open access Aug 2026

An Integrated Computational Workflow for Discovering Alkaloid-Derived Ligands of Cyclin-Dependent Kinase 2

The workflow identified three preliminary alkaloid hits, with CID 101691758 showing the most favorable combined computational and cell-viability profile, however, the MTT assay does not establish direct CDK2 inhibition or kinase selectivity.

A. Do, Q. Pham, H. Phung et al. · Pharmaceuticals · 0 citations