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Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method

Accurate methods for predicting protein-ligand binding affinities are of central interest to computer-aided drug design for hit identification and lead optimization. Here, we used the mining minima (M2) method to predict cucurbit[7]uril binding affinities from the SAMPL4 blind prediction challenge....

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Main Authors: Muddana, Hari S., Yin, Jian, Sapra, Neil V., Fenley, Andrew T., Gilson, Michael K.
Format: Artigo
Jezik:Inglês
Izdano: 2014
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC4053532/
https://ncbi.nlm.nih.gov/pubmed/24510191
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-014-9726-2
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