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Discrete Molecular Dynamics Distinguishes Nativelike Binding Poses from Decoys in Difficult Targets
Virtual screening is one of the major tools used in computer-aided drug discovery. In structure-based virtual screening, the scoring function is critical to identifying the correct docking pose and accurately predicting the binding affinities of compounds. However, the performance of existing scorin...
Αποθηκεύτηκε σε:
| Κύριοι συγγραφείς: | , , , |
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| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
The Biophysical Society
2012
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3250674/ https://ncbi.nlm.nih.gov/pubmed/22225808 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2011.11.4008 |
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