New approaches for computing ligand-receptor binding kinetics

• Verfasst von: Bruce, Neil J. [VerfasserIn]
• Verfasst von: Wade, Rebecca C. [VerfasserIn]
• Titel: New approaches for computing ligand-receptor binding kinetics
• Verf.angabe: Neil J Bruce, Gaurav K Ganotra, Daria B Kokh, S Kashif Sadiq and Rebecca C Wade
• Jahr: 2018
• Jahr des Originals: 2017
• Umfang: 10 S.
• Fussnoten: Available online: 11th November 2017 ; Gesehen am 06.09.2018
• Titel Quelle: Enthalten in: Current opinion in structural biology
• Ort Quelle: Amsterdam [u.a.] : Elsevier, 1991
• Jahr Quelle: 2018
• Band/Heft Quelle: 49(2018), Seite 1-10
• DOI: doi:10.1016/j.sbi.2017.10.001
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1580722970

Abstract

The recent and growing evidence that the efficacy of a drug can be correlated to target binding kinetics has seeded the development of a multitude of novel methods aimed at computing rate constants for receptor-ligand binding processes, as well as gaining an understanding of the binding and unbinding pathways and the determinants of structure-kinetic relationships. These new approaches include various types of enhanced sampling molecular dynamics simulations and the combination of energy-based models with chemometric analysis. We assess these approaches in the light of the varying levels of complexity of protein-ligand binding processes.