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Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations
The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies p...
Tallennettuna:
| Julkaisussa: | J Comput Aided Mol Des |
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| Päätekijät: | , , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
Springer International Publishing
2017
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5767197/ https://ncbi.nlm.nih.gov/pubmed/29134431 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-017-0083-9 |
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