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Table 1 Statistical data of the generated hypothesis employing HypoGen

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

Hypo no Total costa Cost difference RMSDb Correlation Featuresc Max fit
Hypo1 111.95 71.22 0.7 0.97 HyAli, 2HyB,RA 11.4
Hypo 2 113.31 69.86 0.7 0.96 HyAli, 2HyB,RA 11.5
Hypo 3 116.45 66.71 0.8 0.95 HyAli,HyB,RA,HBA 11.9
Hypo 4 116.47 66.69 1.0 0.94 HBA, HBD 2HyB 10.7
Hypo 5 117.11 66.05 0.9 0.94 HyAli,HyB,RA,HBA 11.5
Hypo 6 119.51 63.65 1.0 0.93 HBA,HBD,2HyB 11.26
Hypo 7 119.52 63.65 0.9 0.95 HBA,2HyB,RA 12.65
Hypo 8 119.82 63.35 0.9 0.94 HBA,Hy-Ali,HD,RA 12.33
Hypo 9 119.94 63.23 1.2 0.91 HBA,Hy-Ali,2HyB, RA 11.98
Hypo10 120.52 62.65 1.1 0.91 HBA,HBD,HY-Ali 7.8
  1. aCost difference between the null and the total cost. The null cost, the fixed cost and the configuration cost were found to be 183.177, 101.77 and 19.91, respectively
  2. bRMSD-Root Mean Square Deviation
  3. cHyP- Hydrophobic, RA- Ring Aromatic, Hy-Ali-Hydrophobic Aliphatic, HBA-Hydrogen Bond Acceptor, HBD-Hydrogen Bond Donor