- *G Score-total G score along with the sum of XP terms(G score = a*vdW + b*Coul + Lipo + Hbond + Metal + BuryP + RotB + Site, where vdW is van der Waals energy, Coloumb energy, Lipo is lipophilic contact, Hbond is hydrogen bonding, Metal, is metal-binding, BuryPis penalty for buried polar groups, RotBis penalty for freezing rotatable bonds, the site is polar interactions in the active site and a = 0.065 while b = 0.130 were the coefficients of vdW and Coul
- Dock score: Vanderwaals + Coulombic + HBonds represent the potentiality of bonding. In simple rigid systems, the ligand is searched in a 6 dimensional rotational or translational space to fit in the binding site, which can serve as a marvel compound for drug design [64]. The lipophilic term is derived from the hydrophobic grid potential and the fraction of the total protein-ligand vdWenergy, PhobEn- can be as hydrophobic enclosure reward for the penalty for ligands with large hydrophobic contacts and low hydrogenbond scores phobic penal for the penalty for exposed hydrophobic ligand groups, Rot Penal for the rotatable bond penalty.
