Team

Services and Technologies

  • Expression, production, and purification of recombinant proteins
  • Development of assays for studying protein–protein or protein–ligand interactions
    (TR-FRET, HTRF, Fluorescence, TSA, enzymatic assays)
  • Miniaturization and automation of assays in 384/1536-well plates
  • High-throughput in vitro screening using acoustic technology
  • High-throughput pharmacological screening in cellulo using 2D and 3D assays
    (Cell Titer Glo, Alamar Blue, Luciferase, Caspase Glo, etc.)
  • Biophysical validation of hits (TSA, ITC, X-Ray)
  • Chemo-informatics analysis of hit molecules
  • SAR by catalog
  • Molecular modeling, dynamics, and virtual screening
  • Hit-to-lead optimization (ChemoDOTS)
  • Development of covalent probes (CovaDOTS, CovaLink, CovaGrow, CovaProbe)

Resources

Equipment:

  • ACCESS platform with robotic arm (Beckman)
  • Echo650 acoustic transfer (Beckman)
  • Certus Flex dispenser (nNano AG)
  • Pherastar FS reader (BMG Labtech)
  • CFX384 RT-PCR (Biorad)
  • FPLC Akta Pure (Cytiva)
  • Microcalorimeter ITC200 (Malvern)
  • Cell culture and X-ray incubators
  • ShortDundee pods (Roylan) for chemical library storage under nitrogen

Chemical Libraries:

  • Fr-PPIChem: 10,314 compounds (PPI modulators)
  • Prestwick & OpnMe: 1,520 + 165 repositioning molecules
  • Fragments: 1,000 fragments
  • HITCH: 110 BBB-crossing molecules
  • METABO: 148 metabolic regulators
  • TrGET: 42 leukemia-focused compounds

Software & Databases

Databases:

  • 2P2IDB: protein–protein interaction modulators
  • Fr-PPIChemDB: experimental screening data
  • iscbmolDB: molecular entries
  • ChemoDOTS: hit-to-lead optimization support

Software:

  • Modeller, VMD, PyMOL, Charmm, Amber, NAMD
  • ChemAxon, SeeSAR, LigandScout, RDKit, MOE
  • PLANTS, DataWarrior, AlphaFold, Schrödinger Suite

Publications