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Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors
Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a subset of compounds that passed initial filters. This work focuses on set up prot...
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| Wydane w: | PLoS One |
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| Główni autorzy: | , , , , , |
| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
Public Library of Science
2019
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| Hasła przedmiotowe: | |
| Dostęp online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6413950/ https://ncbi.nlm.nih.gov/pubmed/30861030 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0213217 |
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