Various approaches used in drug design

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• Drug design can follow several broad strategies.

• While different pharmaceutical projects may use more than one approach, the main methods often fall into these categories:

Ligand-Based Drug Design (LBDD)

• Uses knowledge of known ligands binding to a target.

• Employs Quantitative Structure–Activity Relationships (QSAR) to link chemical structures with biological activity.

• Pharmacophore modeling identifies essential molecular features for binding.

Structure-Based Drug Design (SBDD)

• Uses 3D structural data (e.g., X-ray crystallography, NMR) to design or optimize ligands.

• Molecular docking predicts how compounds bind to a target.

Fragment-Based Drug Design (FBDD)

• Screens small molecular fragments that weakly bind to the target.

• Fragments are modified or linked to enhance affinity and specificity.

Computer-Aided Drug Design (CADD)

• Uses computational techniques, including LBDD and SBDD.

• Employs molecular modeling, simulations, virtual screening, and QSAR.

De Novo Design

• Designs novel compounds from scratch using computational algorithms.

• Iteratively refines structures for optimal target interaction.

Traditional Approaches

• Relies on natural product isolation, serendipitous discoveries, and high-throughput screening.

• Has historically yielded key drugs (e.g., penicillin, taxol).

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