I. Compound Screening: 1) Support for target-based biochemical and cell-based assay design and optimization, applicable for robust compound screening; 2) Execution of small molecule screens to identify chemical probes for potential lead optimization; 3) Support for screening data management (analysis and archive screening data) and reporting of analyzed data to investigators and 4) Provision of advice and/or services regarding the delineation of the modality of inhibition by hit compounds.
II. Chemistry: 1) Compound management to support a range of chemical lead identification strategies (focused, fragment-based, or virtual library screens) by continuously assimilating novel compounds into the chemical library from commercial sources and collaborating laboratories; 2) Provision of advice and/or service regarding structure-guided synthesis of new analogs (medicinal chemistry); and 3) Scale up synthesize for lead progression.
III. Chemoinformatics & modeling: 1) Assistance in the development of preliminary Structure Activity Relationships (SAR) for hit compounds and the identification of structurally similar commercially available analogs via structure-based docking or pharmacophore searching; 2) Advanced in silico modeling and 3) Early prediction of ADMET properties.
IV. Lead Characterization: By functionally integrating with the Macromolecular Crystallography Facility (MCF) and the Drugs Dynamics Institute (DDI) on campus, 1) Obtain X-ray crystal structures of target•inhibitor complexes (structural biology) to inform on structure-guided synthesis of new analogs and 2) Provide advice and/or service regarding the formulation and evaluation of in vivo compound bioavailability (pharmacokinetics studies) to facilitate in vivo efficacy studies.