Methoden vergleichen

	Molekulardocking	Pharmakophor-Modellierung	QSAR
Fachgebiet	Bioinformatik	Bioinformatik	Bioinformatik
Familie	Process / pipeline	Process / pipeline	Process / pipeline
Entstehungsjahr	1982	1977	1964
Urheber	Irwin Kuntz	Peter Gund	Corwin Hansch
Typ	Binding prediction pipeline	Pattern-based virtual screening pipeline	Regression-based predictive modeling pipeline
Wegweisende Quelle	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.	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.
Aliasnamen	protein-ligand docking, binding prediction	pharmacophore pattern recognition, 3D pharmacophore	QSAR model, quantitative structure-activity relationship
Verwandt	4	3	3
Zusammenfassung	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.	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.