DrOmics Labs

Computer Aided Drug Designing [CADD]


About Course

Module I- Computer Aided Drug Designing

  • Introduction to CADD and its approaches
  • Databases (PubMed, UniProt, DrugBank, PubChem, RSCB-PDB, KEGG)
  • File formats for CADD (sdf, mol, pdb)
  • Target Identification (using literature mining approaches)
  • Homology modelling of proteins (SWISS-model, I-Tasser)
  • Protein Structure Validation (ProSA)
  • Active site prediction (MetaPocket, CastP, PyMol)
  • Molecular Docking (AutoDock Vina)
  • Interpretation of docking results (Binding affinity, RMSD, Hydrogen Bonds)
  • Visualization of protein-ligand complex (PyMol, Discovery Studio)
  • Molecular Dynamic Simulation (GROMACS)

Module II- Drug designing using Machine Learning Approach

  • Introduction to Machine learning in Drug Designing
  • Data collection
  • Target Identification (using literature mining approaches)
  • Compound identification (ExPasy, Chembl)
  • Model Generation, Validation and Inference (Python libraries
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