Table 2: Docked ligands in the order of XP score (1N4K).

Pubchemid SP score  XP score Emodel Glide energy Evdw Ecoul
178749 -14.00 -14.02 -55.19 -101.78 -27.11 -103.71
4200706 -12.47 -12.50 -38.07 -83.45 -4.36 -83.01
16752671 -11.79 -12.46 10000.00 -47.57 -25.11 -75.10
46173525 -11.68 -12.36 10000.00 -43.96 -4.36 -63.20
46173281 -11.68 -12.36 10000.00 -43.96 -32.28 -63.20
107758 -11.51 -12.22 -116.22 -80.52 -10.61 -73.76
21099914 -12.19 -12.21 10000.00 -49.63 -25.73 -81.18
890 -11.93 -11.96 10000.00 -63.94 -14.24 -57.45
57773931 -11.14 -11.83 -43.24 -85.29 -6.11 -79.26
53380198 -11.77 -11.80 10000.00 -29.84 -18.00 -75.21

SP- Single precision, XP- extra precision, Emodel- weighting of forcefield components, Evdw- vander waal’s energy, Ecoul- coulombic energy.