手法を比較

	QSAR	分子ドッキング	ファーマコフォアモデリング
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	バイオインフォマティクス
系統	Process / pipeline	Process / pipeline	Process / pipeline
提唱年	1964	1982	1977
提唱者	Corwin Hansch	Irwin Kuntz	Peter Gund
種類	Regression-based predictive modeling pipeline	Binding prediction pipeline	Pattern-based virtual screening pipeline
原典	Hansch, C. & Fujita, T. (1964). Rho-sigma-pi analysis. A method for the correlation of biological activity and chemical structure. Journal of the American Chemical Society, 86(8), 1616-1626.	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.	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.
別名	QSAR model, quantitative structure-activity relationship	protein-ligand docking, binding prediction	pharmacophore pattern recognition, 3D pharmacophore
関連	3	4	3
概要	Quantitative Structure-Activity Relationship (QSAR) modeling predicts biological activity from molecular structure using statistical or machine learning models. Pioneered by Hansch in 1964, QSAR correlates numerical molecular descriptors with measured bioactivity, enabling prediction of activity for untested compounds and rational lead optimization.	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.	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.