Journal
CURRENT OPINION IN STRUCTURAL BIOLOGY
Volume 49, Issue -, Pages 1-10Publisher
CURRENT BIOLOGY LTD
DOI: 10.1016/j.sbi.2017.10.001
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Funding
- EU/EFPIA Innovative Medicines Initiative (IMI) Joint Undertaking K4DD [115366]
- European Union's Horizon 2020 Framework Programme for Research and Innovation [720270]
- Klaus Tschira Foundation
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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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