Evidence-based successful example of a structure-based approach for the prediction of designer fentanyl-like molecules

Floresta, Giuseppe, Catalani, Valeria and Abbate, Vincenzo (2024) Evidence-based successful example of a structure-based approach for the prediction of designer fentanyl-like molecules. Emerging Trends in Drugs, Addictions and Health, 4: 100143. pp. 1-6. ISSN 2667-1182
Copy

In 2019, we published three innovative quantitative structure-activity relationship models (QSAR) for predicting the affinity of mu-opioid receptor (µOR) ligands. The three different models were then combined to produce a consensus model used to explore the chemical landscape of 3000 virtual fentanyl-like structures, also generated by us by a theoretical scaffold-hopping approach to explore potential novel active substances and predict their activity. Interestingly, five years have passed, and some of the virtual predicted compounds have been identified/reported to e.g. the EU Early Warning System or the United Nations Office on Drugs and Crime, thus confirming our warning hypothesis that new emerging drugs from our screen would find way to the market.


picture_as_pdf
1-s2.0-S2667118224000023-main.pdf
subject
Published Version
Available under Creative Commons: BY 4.0

View Download

Atom BibTeX OpenURL ContextObject in Span OpenURL ContextObject Dublin Core MPEG-21 DIDL Data Cite XML EndNote HTML Citation METS MODS RIOXX2 XML Reference Manager Refer ASCII Citation
Export

Downloads