- Computational analysis of ligand recognition sites of homo- and heteropentameric 5-HT(3) receptors.
- Molecular docking and 3D-QSAR studies on beta-phenylalanine derivatives as dipeptidyl peptidase IV inhibitors.
- Improving performance of docking-based virtual screening by structural filtration.
- Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations.
- Computational Modeling Toward Understanding Agonist Binding on Dopamine 3.
News
Upcoming Presentations
CHI's 10th anniversary meeting for Structure Based Drug Design, Boston MA June 23-25. "Fast Docking-Based Free Energy Calculation Applied to Understanding Ligand Efficiency"
Vertex Workshop on Free Energy Methods in Drug Design May 17-19 Cambridge MA.
Presentations
ACS 239th National Meeting, San Francisco CA, March 21-25
“Docking-derived free energy method for computing binding affinity in drug design”
Division of Computers in Chemistry
“Titanium: Database and models for assessing the toxicity of new drugs based on adverse events in humans”
Division of Computers in Chemistry
