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| QSAR× | Dockage moléculaire× | |
|---|---|---|
| Domaine | Bio-informatique | Bio-informatique |
| Famille | Process / pipeline | Process / pipeline |
| Année d'origine≠ | 1964 | 1982 |
| Auteur d'origine≠ | Corwin Hansch | Irwin Kuntz |
| Type≠ | Regression-based predictive modeling pipeline | Binding prediction pipeline |
| Source fondatrice≠ | 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. DOI ↗ | 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. DOI ↗ |
| Alias | QSAR model, quantitative structure-activity relationship | protein-ligand docking, binding prediction |
| Apparentées≠ | 3 | 4 |
| Résumé≠ | 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. | 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. |
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