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).
