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Does a More Precise Chemical Description of Protein–Ligand Complexes Lead to More Accurate Prediction of Binding Affinity?

[Image: see text] Predicting the binding affinities of large sets of diverse molecules against a range of macromolecular targets is an extremely challenging task. The scoring functions that attempt such computational prediction are essential for exploiting and analyzing the outputs of docking, which...

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Hlavní autoři: Ballester, Pedro J., Schreyer, Adrian, Blundell, Tom L.
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2014
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3966527/
https://ncbi.nlm.nih.gov/pubmed/24528282
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci500091r
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