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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

Name Fit value Experimental IC50 (nmol/L) Predicted IC 50 (nmol/L) Errora Experimental scale Predicted scale
Molecule1 10.47 0.2 0.191 −1.04 +++ +++
Molecule2 8.58 5.2 14.9 2.86 +++ +++
Molecule3 8.40351 7.79 22.7 2.91 +++ +++
Molecule4 8.4847 7.85 18.83 2.39 +++ +++
Molecule5 7.6927 10 116.68 11.66 +++ +++
Molecule6 8.4082 10.3 22.46 2.18 +++ +++
Molecule7 8.95463 11.2 6.38 −1.75 +++ +++
Molecule8 8.44562 11.5 20.61 1.79 +++ +++
Molecule9 8.42254 23.9 21.73 −1.09 +++ +++
Molecule10 8.004 24 56.97 2.37 +++ +++
Molecule11 8.36497 24.7 24.816 1 +++ +++
Molecule12 8.50932 26 17.79 −1.46 +++ +++
Molecule13 8.20893 26.9 35.54 1.32 +++ +++
Molecule14 7.99567 29 58.08 2 +++ +++
Molecule15 8.48967 29.51 18.62 −1.58 +++ +++
Molecule16 8.36485 32.4 24.82 −1.3 +++ +++
Molecule17 8.19005 43.1 37.12 −1.16 +++ +++
Molecule18 7.79069 73 93.11 1.27 +++ +++
Molecule19 8.47375 101 19.31 −5.22 +++ +++
Molecule20 5.74562 15,400 10,329.50 −1.49 + +
Molecule21 5.23885 16,600 33,178.10 1.99 + +
Molecule22 5.71617 22,600 11,054.20 −2.04 + +
Molecule23 5.7456 41,200 10,330.10 −3.98 + +
Molecule24 5.74648 45,000 10,309.20 −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