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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. 


Andrew Mesecar, PhD



Location and hours of operation

Hours Location

Facility Hours: 24/7

Staffed Hours: 8 am to 5 pm, Mon to Fri 

240 S. Martin Jischke

Hockmeyer Hall

West Lafayette, IN 47907

Links and Resources

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Name Role Phone Email Location
Andrew Mesecar, PhD
Facility Director
HOCK 311
Nicole Klinkner
Project Tracking, iLab Invoicing
HOCK 267, HOCK 311