手法を比較

	分子ドッキング	相同性モデリング（Homology Modeling）	ファーマコフォアモデリング	QSAR
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	バイオインフォマティクス
系統	Process / pipeline	Process / pipeline	Process / pipeline	Process / pipeline
提唱年	1982	1993	1977	1964
提唱者	Irwin Kuntz	Andrej Sali	Peter Gund	Corwin Hansch
種類	Binding prediction pipeline	Comparative structure prediction pipeline	Pattern-based virtual screening pipeline	Regression-based predictive modeling pipeline
原典	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.	Sali, A. & Blundell, T. L. (1993). Comparative protein modelling by satisfaction of spatial restraints. Journal of Molecular Biology, 234(3), 779-815.	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.	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.
別名	protein-ligand docking, binding prediction	comparative modeling, template-based modeling	pharmacophore pattern recognition, 3D pharmacophore	QSAR model, quantitative structure-activity relationship
関連	4	4	3	3
概要	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.	Homology modeling, also called comparative modeling, predicts the three-dimensional structure of a protein using an experimentally-solved structure of a homologous protein as a template. Introduced by Sali and Blundell in 1993, this method exploits the principle that homologous proteins share similar spatial structures despite differing in amino acid sequence.	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.	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.