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Improving Docking Performance Using Negative Image-Based Rescoring
Despite the large computational costs of molecular docking, the default scoring functions are often unable to recognize the active hits from the inactive molecules in large-scale virtual screening experiments. Thus, even though a correct binding pose might be sampled during the docking, the active c...
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| Izdano u: | Front Pharmacol |
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| Glavni autori: | , , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Frontiers Media S.A.
2018
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5879118/ https://ncbi.nlm.nih.gov/pubmed/29632488 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fphar.2018.00260 |
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