Drug design

Drug design is the creation or optimization of molecules intended to interact with biological targets. It combines biological knowledge and chemical reasoning to shape compounds toward desired effects.

Drug discovery: The process of identifying and developing substances that may become medicines. Drug design is one stage in this broader search for useful medicines.
Biological target: A molecule or biological structure whose activity is deliberately altered by a drug. The target defines the biological interaction the designed molecule must influence.
Lead optimization: The refinement of an early active compound to improve its properties as a drug candidate. This is where iterative design balances potency, selectivity, and drug-like properties.
De novo drug design: A computational strategy that generates new molecular structures to satisfy target and property constraints. It builds candidate structures directly rather than relying mainly on known active molecules.
Structure-based drug design: A strategy that uses a biological target’s three-dimensional structure to guide compound design. It uses target structures to suggest where and how candidate molecules can bind.
Protein structure: The three-dimensional arrangement of atoms in a protein, shaped by its amino acid sequence. A target’s shape and chemical features constrain which molecules can bind.
Fragment-based drug discovery: A drug-discovery strategy that identifies small binding fragments and grows or links them into larger compounds. Fragment structures provide compact starting points for building target-binding molecules.
High-throughput screening: The automated testing of large compound collections for activity in biological assays. Screening tests existing compounds, whereas design deliberately proposes structures to make or evaluate.
Ligand-based drug design: A strategy that uses known active molecules to design or identify compounds with related activity. It guides design when active compounds are known but the target structure is unavailable.
Binding affinity: The strength of association between a molecule and its binding partner. Affinity is a common measure of how tightly a candidate binds its target.

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