Journal of Medicinal Chemistry

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Pharmacophores

A pharmacophore illustrates the spatial configuration of characteristics within a molecule that are essential for biological activity. These characteristics encompass hydrogen bond donors and acceptors, hydrophobic regions, and aromatic rings. Pharmacophore modeling is essential in virtual screening and drug design. It helps identify new active compounds without needing the target structure. A well-defined pharmacophore model can significantly enhance hit-to-lead optimization.