Medicinal chemistry

Medicinal Chemistry

Computer aided drug design (CADD)

Computer aided drug design is a computer chemistry-based method for designing and optimizing lead compounds through computer simulations, calculations and budgeting of the relationship between drugs and receptor biomolecules.
Our capabilities include virtual screening, scaffold hopping and ab initio design to predict and optimize the binding mode of small molecules in protein structures by means of crystal structures and to predict the affinity between ligands and target proteins.

Structure-based drug design

  • Molecular docking and virtual screening
  • Free energy perturbation calculation
  • Scaffold hopping
  • Quantum chemical calculation
  • Homologous modeling
  • Rational design of PROTAC/molecular glue
  • Ab initio ligand design and optimization

Ligand-based drug design

  • Pharmacophore
  • Search for similarity
  • Conformational analysis
  • R-group decomposition
  • QSAR
  • Active cliff analysis

ADMET and druggability prediction

  • Physicochemical properties prediction
  • Prediction of hERG/UGT/P450 based on ligand/structure

Expert consulting services in computational chemistry

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    Bldg. 12, No. 59 Kai Qing Rd, Pudong, Shanghai (West Campus)

    Bldg. 7, No. 509 Ren Qing Rd, Pudong, Shanghai (East Campus)

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