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SAMPL4 & DOCK3.7: Lessons for automated docking procedures

The SAMPL4 challenges were used to test current automated methods for solvation energy, virtual screening, pose and affinity prediction of the molecular docking pipeline DOCK 3.7. Additionally, first-order models of binding affinity were proposed as milestones for any method predicting binding affin...

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Hlavní autoři: Coleman, Ryan G., Sterling, Teague, Weiss, Dahlia R.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2014
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4006303/
https://ncbi.nlm.nih.gov/pubmed/24515818
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-014-9722-6
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