Computer-Aided Drug Design accelerates lead identification through virtual screening, molecular docking, and ADMET prediction.

What is CADD?

Computer-Aided Drug Design (CADD) integrates computational methods with medicinal chemistry to streamline the identification of therapeutic candidates.

CADD Workflow

flowchart TD A[Target Identification] --> B[Structure Preparation] B --> C{Structure Available?} C -- Yes --> D[Structure-Based DD] C -- No --> E[Ligand-Based DD] D --> F[Molecular Docking] E --> G[Pharmacophore Modelling] F --> H[Virtual Screening] G --> H H --> I[ADMET Prediction] I --> J[Lead Optimisation] J --> K[In Vitro Validation]

Scoring Function

The binding free energy is approximated as:

$$\Delta G{bind} = \Delta G{vdW} + \Delta G{elec} + \Delta G{HB} + \Delta G{desolv} + \Delta G{entropy}$$

Key Software Tools

  • AutoDock Vina
  • GOLD
  • SwissADME

Lipinski Rule of Five

A drug-like molecule must satisfy: $$MW \leq 500 \;\text{Da}, \quad \log P \leq 5, \quad HBD \leq 5, \quad HBA \leq 10$$

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