Methoden vergleichen

	QSAR	Homologiemodellierung	Molekulardocking	Pharmakophor-Modellierung
Fachgebiet	Bioinformatik	Bioinformatik	Bioinformatik	Bioinformatik
Familie	Process / pipeline	Process / pipeline	Process / pipeline	Process / pipeline
Entstehungsjahr	1964	1993	1982	1977
Urheber	Corwin Hansch	Andrej Sali	Irwin Kuntz	Peter Gund
Typ	Regression-based predictive modeling pipeline	Comparative structure prediction pipeline	Binding prediction pipeline	Pattern-based virtual screening pipeline
Wegweisende Quelle	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.	Sali, A. & Blundell, T. L. (1993). Comparative protein modelling by satisfaction of spatial restraints. Journal of Molecular Biology, 234(3), 779-815.	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.
Aliasnamen	QSAR model, quantitative structure-activity relationship	comparative modeling, template-based modeling	protein-ligand docking, binding prediction	pharmacophore pattern recognition, 3D pharmacophore
Verwandt	3	4	4	3
Zusammenfassung	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.	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.	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.