Comparar métodos

	Acoplamiento molecular	Modelado por Homología
Campo	Bioinformática	Bioinformática
Familia	Process / pipeline	Process / pipeline
Año de origen	1982	1993
Autor original	Irwin Kuntz	Andrej Sali
Tipo	Binding prediction pipeline	Comparative structure prediction pipeline
Fuente seminal	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.	Sali, A. & Blundell, T. L. (1993). Comparative protein modelling by satisfaction of spatial restraints. Journal of Molecular Biology, 234(3), 779-815.
Alias	protein-ligand docking, binding prediction	comparative modeling, template-based modeling
Relacionados	4	4
Resumen	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.	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.