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SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
The SAMPL challenges focus on testing and driving progress of computational methods to help guide pharmaceutical drug discovery. However, assessment of methods for predicting binding affinities is often hampered by computational challenges such as conformational sampling, protonation state uncertain...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | J Comput Aided Mol Des |
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| Prif Awduron: | , , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
2021
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| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8121194/ https://ncbi.nlm.nih.gov/pubmed/33392951 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00363-5 |
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