Comparer des méthodes

	Modélisation par homologie	Dockage moléculaire
Domaine	Bio-informatique	Bio-informatique
Famille	Process / pipeline	Process / pipeline
Année d'origine	1993	1982
Auteur d'origine	Andrej Sali	Irwin Kuntz
Type	Comparative structure prediction pipeline	Binding prediction pipeline
Source fondatrice	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.
Alias	comparative modeling, template-based modeling	protein-ligand docking, binding prediction
Apparentées	4	4
Résumé	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.