B.Pharm Semester 8: Computer Aided Drug Design notes. Computer Aided Drug Design uses computational representations to study molecular properties and interactions. Treat a prediction as a hypothesis that requires evaluation.

What to revise

  • QSAR: connect descriptors, response data and model validation.
  • Docking: distinguish a predicted pose from measured binding evidence.
  • Screening: compare the purpose of virtual filtering and experimental follow-up.

A quick self-check

Explain the workflow for one computational example in your notes: input, model, output and validation. State one limitation of the prediction.

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