Medicinal Chemistry

Medicinal Chemistry

Computer-Aided Drug Design (CADD)

Computer-Aided Drug Design (CADD) is an approach grounded in computational chemistry that employs computer simulations, computations, and predictions to understand the interaction between drugs and biomolecular receptors. This allows us to design and optimize lead compounds. Our proficiencies encompass strategies such as virtual screening, scaffold hopping, and de novo design. We leverage crystal structure to forecast and refine small molecule binding modes within protein structures, enabling us to estimate the affinity between the ligand and the target protein.

Structure-based drug design

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

Ligand-based drug design

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

ADMET and druggability prediction

  • Physicochemical properties prediction
  • Prediction of xxx based on QSAR/structure

Expert consulting services in computational chemistry

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