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Molecular Docking/Ushahidi
Rekodi ya ushahidi wa mbinu

Molecular Docking

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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Rekodi ya chanzo

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Molecular Docking and Binding Prediction
Rekodi ya mbinu ya kiajenda · process-pipeline / bioinformatics
  • 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 10.1016/0022-2836(82)90153-X
  • Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009). AutoDock4 and AutoDockTools: automated docking with selective receptor flexibility. Journal of Computational Chemistry, 30(16), 2785-2791. · DOI 10.1002/jcc.21256
  • Erickson, J. A., Jalaie, M., Robertson, D. H., Lewis, R. A., & Vieth, M. (2004). Lessons learned from the design and use of a focused library for discovery optimization. Journal of Chemical Information and Computer Sciences, 44(4), 1424-1436. · URL
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Same method familyHomology Modelingmachine-suggested · Relational suggestion, not evidence.Same method familyPharmacophore Modelingmachine-suggested · Relational suggestion, not evidence.Same method familyPPI Network Topologymachine-suggested · Relational suggestion, not evidence.Same method familyQSARmachine-suggested · Relational suggestion, not evidence.

Hali ya ushahidi

Sources recorded, not reviewed

Bibliographic sources are present. Claim-level evidence review has not been performed.

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