手法を比較

	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
系統	Process / pipeline	Process / pipeline
提唱年	1977	1964
提唱者	Peter Gund	Corwin Hansch
種類	Pattern-based virtual screening pipeline	Regression-based predictive modeling 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.	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	pharmacophore pattern recognition, 3D pharmacophore	QSAR model, quantitative structure-activity relationship
関連	3	3
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.	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.