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Table 2 Assessing the training set compound values for estimated and the experimental activities by Hypo1

From: Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations

NameFit valueExperimental IC50 (nmol/L)Predicted IC 50 (nmol/L)ErroraExperimental scalePredicted scale
Molecule110.470.20.191−1.04++++++
Molecule28.585.214.92.86++++++
Molecule38.403517.7922.72.91++++++
Molecule48.48477.8518.832.39++++++
Molecule57.692710116.6811.66++++++
Molecule68.408210.322.462.18++++++
Molecule78.9546311.26.38−1.75++++++
Molecule88.4456211.520.611.79++++++
Molecule98.4225423.921.73−1.09++++++
Molecule108.0042456.972.37++++++
Molecule118.3649724.724.8161++++++
Molecule128.509322617.79−1.46++++++
Molecule138.2089326.935.541.32++++++
Molecule147.995672958.082++++++
Molecule158.4896729.5118.62−1.58++++++
Molecule168.3648532.424.82−1.3++++++
Molecule178.1900543.137.12−1.16++++++
Molecule187.790697393.111.27++++++
Molecule198.4737510119.31−5.22++++++
Molecule205.7456215,40010,329.50−1.49++
Molecule215.2388516,60033,178.101.99++
Molecule225.7161722,60011,054.20−2.04++
Molecule235.745641,20010,330.10−3.98++
Molecule245.7464845,00010,309.20−4.36++
  1. aError, ratio of the predicted activity (Pred IC50) to the experimental activity (Exp IC50) or its negative inverse if the ratio is < 1