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Administrative Contact:
Barbara Dearry

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Summary of Capabilities

Our Capabilities

The center has developed its capabilities through the hiring of faculty leaders each with ten to twenty years of experience in the pharmaceutical industry.  This core team has recruited talented chemists and biologists from academia and industry to assemble a skilled and motivated team with a collaborative spirit and aggressive goals.  Our expertise includes:

Assay Development

Protein expression and purification
Cell-based or in vitro
Multiple platforms and readouts possible

Compound Screening

Screens up to 100,000 compounds possible

Medicinal Chemistry

Internal chemists can support three to five SAR projects
External chemistry FTEs support projects and tool compound synthesis

Computational Chemistry

Design of focused screening sets, virtual screening, structure-based design

Major Equipment

The following equipment are available in CICBDD labs or as part of the School of Pharmacy/Medicine (SOP/M) all located within the Genetics Medicine Building:

  • Analytical LC/MS for reaction monitoring & compound purity determination
  • solvent evaporation equipment
  • automated microwave synthesis equipment
  • medium pressure chromatography for compound purification
  • 400 MHz NMR for compound characterization (SOP)
  • Tecan Freedom Evo 200*
  • Nanoscreen Multimek 384 well liquid handler for plate replication
  • ThermoFisher 384 well Multidrop Reagent dispensing
  • PerkinElmer EnVision plate reader to measure AlphaScreen, Fluorescence Intensity, Fluorescence Polarization, Time-Resolved Fluorescence (TRF), Luminescence (glow, flash and dual luminescence), Absorbance
  • EZReader Caliper Life Sciences Microfluidic LabChip system utilizing mobility shift assays for enzymatic targets
  • MicroBeta Trilux Perkin Elmer - Plate based liquid scintillation counter/luminometer
  • GE Acta protein purification system
  • Patch Express Molecular Devices High throughput patch clamp for voltage or ligand gated ion channels(SOP/M)
  • FLIPR Molecular Devices - Cell based assays including calcium flux, membrane potential and aqueorin(SOM)

*Acquired with support from the NCBC Institutional Development Grant

CICBDD Compound Collections

The CICBDD at UNC - CH currently holds:

  • 100K diversity screening compounds
    • Filtering:
      • Compounds were filtered based on toxic and reactive functional groups (REOS score ≥ -2,)[i] and the following physical property criteria: 200 <= MW <= 600; AlogP <= 6; #H_acc <= 10; #H_don <= 5. We intentionally allowed slight deviations from the ‘rule of five’[ii] in order to permit slightly larger and more lipophilic compounds to be included since we anticipate screening some protein-protein interaction targets where these characteristics may be required for hit identification.
      • Because this compound set was focused on maximizing Murcko scaffold diversity, all compounds were required to have at least one ring, as only such compounds have Murcko scaffolds.[iii]
    • Murcko Scaffold Generation
      • Compounds were selected based on structural diversity at the Murcko scaffold level. Essentially, a compound's Murcko scaffold includes contiguous ring systems plus chains that link two or more rings. Twenty compounds were randomly selected from Murcko scaffolds which contained more than 20 compounds in order to maximize diversity of scaffolds selected by limiting population of single scaffolds.
    • Compound acquisition
      • Based upon the above selection process and previous experience with vendors known to be reliable for delivery and purity, a set of 100K compounds was chosen and purchased from Enamine. In addition to determination of identity and purity at the time of hit identification, 3-5% of this collection will be examined by LC/MS for identity and purity confirmation – ongoing.
  • Kinase targeted set – based upon a combination of kinase pharmacophore-based searching and selection from vendor kinase directed sets, UNC CICBDD acquired 5K compounds that were unique as compared to the 10K kinase-directed compounds included in the above diversity set to yield 15K total kinase-directed drug-like small molecules. All of these compounds were rule of 5 compliant.2
  • LOPAC set (library of pharmacologically active compounds - Aldrich)
    • 1280 known bioactive small molecules (includes 300 FDA approved drugs)
      • Antibiotics, Gene Regulation & Expression, Multi-Drug Resistance, Apoptosis, Ion Channels, Neurotransmission, Calcium Signaling, Lipid Signaling, Phosphorylation
  • Epigenetic targeted compounds set All center epigenetics projects contribute all novel compounds to prepare a series of ‘Epi-G’ plates for comprehensive profiling and sharing with collaborators. Currently greater than 1400 directed compounds exist for this purpose.

[i] Walters, W.P. and Murko, M.A. “Prediction of ‘drug-likeness’” Advanced Drug Delivery Reviews 54 (2002) 255-271.

[ii] Lipinski, C.A. “Lead- and Drug-like compounds: the rule-of-five revolution” Drug Discovery Today 1 (2004) 337-341.

[iii] Bemis, G.W. and Murko, M.A. “The Properties of Known Drugs. 1. Molecular Frameworks” J. Med. Chem. (1996) 39 2887-2893.


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