CADD Notes: Complete Computer-Aided Drug Design Guide (B.Pharm/M.Pharm)

By BioDockify Computational Research Team · September 19, 2026 · Guide

Complete CADD notes for pharmacy students: docking, MD, QSAR, ADMET, pharmacophore and virtual screening — definitions, workflows, exam points and free tools.

Read the complete article with tables, code and references on BioDockify.

Key References

• Kapetanovic, I.M. Computer-aided drug discovery and development (CADDD). Curr. Pharm. Des. 14, 3349–3362 (2008). DOI: 10.2174/138161208786549227
• Trott, O. & Olson, A.J. AutoDock Vina. J. Comput. Chem. 31, 455–461 (2010). DOI: 10.1002/jcc.21334
• Lipinski, C.A. et al. Rule of five. Adv. Drug Deliv. Rev. 23, 3–25 (1997). DOI: 10.1016/S0169-409X(96)00423-1
• Jorgensen, W.L. The many roles of computation in drug discovery. Science 303, 1813–1818 (2004). DOI: 10.1126/science.1096361
• Sliwoski, G. et al. Computational methods in drug discovery. Pharmacol. Rev. 66, 334–395 (2014). DOI: 10.1124/pr.112.007336

Scope & Limitations

Computational predictions require experimental validation before any biological claim Scoring functions rank; they do not measure true binding free energy