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Efficiency of Stratification for Ensemble Docking using Reduced Ensembles
Molecular docking can account for receptor flexibility by combining the docking score over multiple rigid receptor conformations, such as snapshots from a molecular dynamics simulation. Here, we evaluate a number of common snapshot selection strategies using a quality metric from stratified sampling...
Shranjeno v:
| izdano v: | J Chem Inf Model |
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| Main Authors: | , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2018
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6338335/ https://ncbi.nlm.nih.gov/pubmed/30114370 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00314 |
| Oznake: |
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