This online talk will be given by Chris Williams of Chemical Computing Group.

Registration is free but required: click here to register

Title: Probing the Psychedelic Structure-Activity Space using Using Pharmacophore Models

Abstract: Psychedelic compounds are powerful substances that alter cognitive and sensory functions. Classical psychedelic compounds such as LSD and psilocybin act primarily as agonists and partial agonists against the serotonin 5-HT2A/2B receptors. The overall hallucinogenic properties of psychedelic compounds are highly sensitive to small structural changes. Furthermore, these compounds are subject to cross-reactivity with other monoaminergic receptors and transporters.  To probe the SAR space of serotonergic hallucinogens, we use pharmacophore models to propose the 3D electrostatic and steric requirements necessary for a molecule to exhibit psychedelic activity.  The pharmacophore approach is compared to traditional SAR diagrams for conveying SAR information, and to docking for 3D placement of compounds in the receptor pocket.