A lead compound (i.e. a "leading" compound, not lead metal) in drug discovery is a chemical compound that has pharmacological or biological activity likely to be therapeutically useful, but may still have suboptimal structure that requires modification to fit better to the target. Its chemical structure is used as a starting point for chemical modifications in order to improve potency, selectivity, or pharmacokinetic parameters. Furthermore, newly invented pharmacologically active moieties may have poor druglikeness and may require chemical modification to become drug-like enough to be tested biologically or clinically.
Discovering lead compounds
A lead compound may arise from a variety of different sources. Lead compounds are found by characterizing natural products, employing combinatorial chemistry, or by molecular modeling as in rational drug design. Lead compounds are often tested by high-throughput screenings ("hits") which can screen compounds for their ability to inhibit (antagonist) or stimulate (agonist) a receptor of interest as well as determine their selectivity for them.
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