New approaches for computing ligand-receptor binding kinetics
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 unbindin...
Gespeichert in:
| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
2018
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| In: |
Current opinion in structural biology
Year: 2017, Jahrgang: 49, Pages: 1-10 |
| DOI: | 10.1016/j.sbi.2017.10.001 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1016/j.sbi.2017.10.001 Verlag, Volltext: http://www.sciencedirect.com/science/article/pii/S0959440X17301094 
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| Verfasserangaben: | Neil J Bruce, Gaurav K Ganotra, Daria B Kokh, S Kashif Sadiq and Rebecca C Wade |
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| 520 | |a 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. | ||
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