Research Interest: Modeling small molecule activities at protein targets by using physico-chemical properties of ligands to distinguish and classify active molecules from inactive or from less active ones, a "model" being a large set of molecular property filters each having a different ability for classification.

Scoring of molecules is achieved by virtual screening huge molecular databases through the filters and discovering novel active molecular scaffolds. A major interest is in "multitargeting", i.e., discovering single molecules that act at two or more protein targets and avoid antitargets.  We focus on main CNS GPCRs.

Specific Research Topics on Cannabinoids:

Activity Models of Cannabinoid Receptors

Virtual Screening to find multitargeting candidates for CB1 and CB2 receptors

Key Words: in Silico Modeling; Iterative Stochastic Elimination; CB1 ligands; CB2 ligands; Virtual Screening