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Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics
[Image: see text] The determination of drug residence times, which define the time an inhibitor is in complex with its target, is a fundamental part of the drug discovery process. Synthesis and experimental measurements of kinetic rate constants are, however, expensive and time consuming. In this wo...
| Autores principales: | , , , , , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097281/ https://www.ncbi.nlm.nih.gov/pubmed/35195418 http://dx.doi.org/10.1021/acs.jctc.1c00924 |