Porównaj metody

	Modelowanie farmakoforowe	Modelowanie homologiczne	Modelowanie molekularne
Dziedzina	Bioinformatyka	Bioinformatyka	Bioinformatyka
Rodzina	Process / pipeline	Process / pipeline	Process / pipeline
Rok powstania	1977	1993	1982
Twórca	Peter Gund	Andrej Sali	Irwin Kuntz
Typ	Pattern-based virtual screening pipeline	Comparative structure prediction pipeline	Binding prediction pipeline
Źródło pierwotne	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.	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.
Inne nazwy	pharmacophore pattern recognition, 3D pharmacophore	comparative modeling, template-based modeling	protein-ligand docking, binding prediction
Pokrewne	3	4	4
Podsumowanie	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.	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.