2021-09-24 08:12 There is structural information of ligand and receptor proteins. Generally, pharmacophore models represent key features of small molecules that allow them to bind-some receptor molecules, but this idea can be reversed, and pharmacophore queries are constructed from the characteristics of protein active sites. These characteristics describe the interaction principle between the protein and its ligand, and can be mapped to the biologically active conformation of the ligand. Ideally, structural models are derived from crystallographic or nuclear magnetic resonance data, but homology models or other structural data can also be used. This structure-based pharmacophore query has multiple applications. They can be used for virtual screening, ligand binding posture prediction and comparison of binding sites.
