A selection of peer-reviewed studies using MDPath is listed below — spanning GPCRs, kinases, and ligand-specific allosteric effects on validated drug targets.
The MDPath methodology was introduced and validated in Journal of Chemical Information and Modeling, where we demonstrated that pathway analysis of MD trajectories recovers known allosteric mechanisms — establishing a rigorous foundation for prospective use in drug discovery.
In a study published in Journal of Medicinal Chemistry, MDPath was used to dissect the mechanistic basis of G protein-biased signaling at the κ-opioid receptor (KOR). Pathway analysis of dual-charged naltrexamine amides revealed how subtle ligand modifications shape allosteric communication between the orthosteric pocket and intracellular effector sites — providing a rationale for biased agonism and a framework for designing safer opioid analgesics.
In a recent collaboration published in ChemMedChem, MDPath was applied to identify a novel druggable allosteric site on TREM2 — a key microglial receptor in Alzheimer's disease. Pathway analysis guided the discovery of small molecules that enhance microglial phagocytosis, demonstrating MDPath's prospective value in structure-based drug design against challenging CNS targets.
In a recent preprint, MDPath was used to dissect divergent side-chain communication networks in the mineralocorticoid receptor (MR), revealing how disease-associated mutations rewire allosteric signaling and alter drug response. Pathway analysis distinguished functionally critical residue networks across receptor variants — offering a mechanistic basis for understanding mutation-driven changes in pharmacology.
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