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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 noTotal costaCost differenceRMSDbCorrelationFeaturescMax fit
Hypo1111.9571.220.70.97HyAli, 2HyB,RA11.4
Hypo 2113.3169.860.70.96HyAli, 2HyB,RA11.5
Hypo 3116.4566.710.80.95HyAli,HyB,RA,HBA11.9
Hypo 4116.4766.691.00.94HBA, HBD 2HyB10.7
Hypo 5117.1166.050.90.94HyAli,HyB,RA,HBA11.5
Hypo 6119.5163.651.00.93HBA,HBD,2HyB11.26
Hypo 7119.5263.650.90.95HBA,2HyB,RA12.65
Hypo 8119.8263.350.90.94HBA,Hy-Ali,HD,RA12.33
Hypo 9119.9463.231.20.91HBA,Hy-Ali,2HyB, RA11.98
  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