Selected article for: "correlation coefficient and MD conformation"
Author: Glantz-Gashai, Yitav; Meirson, Tomer; Reuveni, Eli; Samson, Abraham O
Title: Virtual screening for potential inhibitors of Mcl-1 conformations sampled by normal modes, molecular dynamics, and nuclear magnetic resonance
  • Document date: 2017_6_19
    • ID: 47srfqzl_52
    Snippet: ranking in the NMR ensemble and in the NMA conformations correlates less well with a Pearson's correlation coefficient of 0.76. Surprisingly, drug ranking in the NMA conformation and in the MD conformations does not correlate well with a Pearson's correlation coefficient of 0.54. The latter correlation makes sense in light of the diverging paths of the NMA and MD conformations from the original NMR structure......
    Document: ranking in the NMR ensemble and in the NMA conformations correlates less well with a Pearson's correlation coefficient of 0.76. Surprisingly, drug ranking in the NMA conformation and in the MD conformations does not correlate well with a Pearson's correlation coefficient of 0.54. The latter correlation makes sense in light of the diverging paths of the NMA and MD conformations from the original NMR structure.

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