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Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecu...
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| Autors principals: | , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Springer Netherlands
2011
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3268986/ https://ncbi.nlm.nih.gov/pubmed/22160503 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-011-9504-3 |
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