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Scoring and lessons learned with the CSAR benchmark using an improved iterative knowledge-based scoring function

Based on a statistical mechanics-based iterative method, we have extracted a set of distance-dependent, all-atom pairwise potentials for protein-ligand interactions from the crystal structures of 1300 protein-ligand complexes. The iterative method circumvents the long-standing reference state proble...

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Bibliografske podrobnosti
Main Authors: Huang, Sheng-You, Zou, Xiaoqin
Format: Artigo
Jezik:Inglês
Izdano: 2011
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC3190652/
https://ncbi.nlm.nih.gov/pubmed/21830787
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci2000727
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