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Benchmark Sets for Binding Hot Spot Identification in Fragment Based Ligand Discovery
Binding hot spots are regions of proteins that, due to their potentially high contribution to the binding free energy, have high propensity to bind small molecules. We present benchmark sets for testing computational methods for the identification of binding hot spots with emphasis on fragment based...
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| Pubblicato in: | J Chem Inf Model |
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| Autori principali: | , , , , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2020
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8200320/ https://ncbi.nlm.nih.gov/pubmed/33291870 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00877 |
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