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Docking and scoring with ICM: the benchmarking results and strategies for improvement

Flexible docking and scoring using the Internal Coordinate Mechanics software (ICM) was benchmarked for ligand binding mode prediction against the 85 co-crystal structures in the modified Astex data set. The ICM virtual ligand screening was tested against the 40 DUD target benchmarks and 11-target W...

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Hlavní autoři: Neves, Marco A. C., Totrov, Maxim, Abagyan, Ruben
Médium: Artigo
Jazyk:Inglês
Vydáno: 2012
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3398187/
https://ncbi.nlm.nih.gov/pubmed/22569591
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-012-9547-0
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