Construction of 3D-Pharmacophore Model for Psychoactive Substances Prediction
Objective:To explore the tools for rapid screening of new psychoactive substances,and to provide technical support for early warning of new psychoactive substances structure and drug control decision-making.Methods:The 3D pharmacophore models were constructed based on two sets of controlled substance datasets(Illegal Drug Conversion Table and DEA Controlled Substance).Results:The five pharmacophore models(D1C1-Ph6,D1C2-Ph5,D1C3-Ph1,D2C1-Ph6,D2C2-Ph7)constructed in this study all showed good prediction results on the test set compounds with corresponding cluster structure,and three of the external samples had matching values above 0.9 to D1C2-Ph5.Conclusion:Pharmacophore model can go beyond the limitation of skeleton structure and reflect the key structural features shared by a series of bioactive molecules,thereby assisting the rapid identification of new psychoactive substances and preventing the rapid emergence of hazardous substances.
New psychoactive substancesPharmacophoreDrug controlEarly warning of structure
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