M.Pharm Semester 2 · Pharmaceutical Chemistry: Computer Aided Drug Design notes. M.Pharm Computer Aided Drug Design connects computational models with lead evaluation. Distinguish a useful prediction from a validated claim about biological activity.

What to revise

  • QSAR: organise descriptors, datasets and validation.
  • Docking: compare predicted interactions with experimental questions.
  • Screening: connect pharmacophores and virtual filters with lead selection.

A quick self-check

Describe a computational workflow using input, model, predicted result and validation. Identify one source of uncertainty requiring experimental follow-up.

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