手法を比較

	ファーマコフォアモデリング	分子ドッキング
分野	バイオインフォマティクス	バイオインフォマティクス
系統	Process / pipeline	Process / pipeline
提唱年	1977	1982
提唱者	Peter Gund	Irwin Kuntz
種類	Pattern-based virtual screening pipeline	Binding prediction pipeline
原典	Wermuth, C. G., Ganellin, C. R., Lindberg, P., & Mitscher, L. A. (1998). Glossary of terms used in medicinal chemistry. Pure and Applied Chemistry, 70(5), 1129-1143.	Kuntz, I. D., Blaney, J. M., Oatley, S. J., Langridge, R., & Ferrin, T. E. (1982). A geometric approach to macromolecule-ligand interactions. Journal of Molecular Biology, 161(2), 269-288.
別名	pharmacophore pattern recognition, 3D pharmacophore	protein-ligand docking, binding prediction
関連	3	4
概要	Pharmacophore modeling identifies the spatial arrangement of molecular features (hydrogen bond donors, acceptors, aromatic rings) that are essential for biological activity. Introduced by Gund in 1977, this ligand-based method creates a three-dimensional pattern that can screen chemical libraries and design new active compounds without requiring receptor structure.	Molecular docking predicts the preferred binding orientation and affinity of a ligand (small molecule) within a protein binding pocket. Pioneered by Kuntz and colleagues in 1982, this computational method searches conformational space to find energetically favorable ligand-protein complexes, enabling rapid screening of chemical libraries for drug discovery.