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Evidence-based successful example of a structure-based approach for the prediction of designer fentanyl-like molecules
(2024-12)
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 ...
The psychonauts’ benzodiazepines; quantitative structure-activity relationship (QSAR) analysis and docking prediction of their biological activity
(2021-07-26)
Designer benzodiazepines (DBZDs) represent a serious health concern and are increasingly re-ported in polydrug consumption-related fatalities. When new DBZDs are identified, very limited information is available on their ...
Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors
(2018-07-23)
A series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer activity against different cell lines, and demonstrated telomerase inhibition, was subjected to Quantitative Structure-Activity Relationships ...