Structure Based Drug Design Core

Overview of Services

This service supports the discovery, design and synthesis of ligand and drug molecules using structure-guided approaches.  Services include assay design and optimization and screening of compound libraries to discover small molecules that bind to molecular target of interest. Biochemical and structure-based assays are both utilized for lead molecule discovery. Structure-based screening assays include, but are not limited to, Differential Scanning Fluorescence (DSF), Ultra-filtration MS-MS and X-ray crystallographic approaches.  For the X-ray based screening approach, screening for crystallization conditions of the target protein is offered as a service along with X-ray structure determination of the target in complex with ligand molecules.  To increase the affinity of lead molecules, structure-based design and synthesis of analog compounds is offered along with computational modeling and/or X-ray structure determination of the protein/enzyme in complex with the designed analogs.  Purification of the target protein is also offered as well as quaternary structure determination by Multi-light scattering (MALS) or Dynamic Light Scattering (DLS) approaches. Finally, determination of ligand-binding affinity, thermodynamics and kinetics is offered using approaches such as Isothermal Titration Calorimetry (ITC), microscale thermophoresis and surface plasmon resonance. 

Leadership

Andrew Mesecar, PhD

Director

765-494-1924

amesecar@purdue.edu

Location and hours of operation

Links and Resources

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Contacts