Recent progress in molecular simulation methods for drug binding kinetics
Due to the contribution of drug-target binding kinetics to drug efficacy, there is a high level of interest in developing methods to predict drug-target binding kinetic parameters. During the review period, a wide range of enhanced sampling molecular dynamics simulation-based methods has been develo...
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| Main Authors: | , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
6 August 2020
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| In: |
Current opinion in structural biology
Year: 2020, Volume: 64, Pages: 126-133 |
| DOI: | 10.1016/j.sbi.2020.06.022 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1016/j.sbi.2020.06.022 Verlag, lizenzpflichtig, Volltext: http://www.sciencedirect.com/science/article/pii/S0959440X20301214 
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| Author Notes: | Ariane Nunes-Alves, Daria B Kokh and Rebecca C Wade |
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| 520 | |a Due to the contribution of drug-target binding kinetics to drug efficacy, there is a high level of interest in developing methods to predict drug-target binding kinetic parameters. During the review period, a wide range of enhanced sampling molecular dynamics simulation-based methods has been developed for computing drug-target binding kinetics and studying binding and unbinding mechanisms. Here, we assess the performance of these methods considering two benchmark systems in detail: mutant T4 lysozyme-ligand complexes and a large set of N-HSP90-inhibitor complexes. The results indicate that some of the simulation methods can already be usefully applied in drug discovery or lead optimization programs but that further studies on more high-quality experimental benchmark datasets are necessary to improve and validate computational methods. | ||
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