TABLE 1

Summary of ligand properties from the initial computational screen

Scoring functionaPropertyb
NMWRBDCESUMDCEVDWDCEESFPSSUMFPSVDWFPSES
DCESUM24460.9 ± 41.89.2 ± 2.0−65.0 ± 5.9−49.5 ± 3.6−15.5 ± 5.419.1 ± 2.28.8 ± 1.510.3 ± 2.3
FPSSUM10479.6 ± 30.29.8 ± 1.8−49.3 ± 0.9−46.5 ± 1.2−2.7 ± 0.95.5 ± 0.63.1 ± 0.42.4 ± 0.5
FPSVDW17477.2 ± 34.49.4 ± 1.5−49.8 ± 1.7−46.1 ± 2.0−3.6 ± 2.07.8 ± 2.33.9 ± 0.93.9 ± 1.8
FPSES12414.0 ± 45.68.3 ± 1.4−48.7 ± 0.9−45.3 ± 1.4−3.3 ± 1.08.6 ± 1.56.9 ± 1.61.6 ± 0.2
TS20492.3 ± 19.410.7 ± 1.6−59.1 ± 3.1−55.6 ± 2.2−3.5 ± 3.110.5 ± 2.56.8 ± 1.03.7 ± 1.9
Cum avg83467.3 ± 42.59.5 ± 1.8−56.2 ± 7.8−49.3 ± 4.6−6.9 ± 6.511.5 ± 5.46.3 ± 2.45.0 ± 3.8
  • a Abbreviations: DCESUM (DOCK Cartesian van der Waals and electrostatic energy), FPSVDW (footprint comparison of the van der Waals energy of the reference peptide and selected ligands), FPSES (footprint for electrostatic energy), FPSSUM (footprint for both van der Waals and electrostatic energy), TS (total score, the combination of DCESUM and FPSSUM), cum avg (cumulative average and standard deviation of the total number of compounds or the number of compounds, as appropriate).

  • b N represents the number of molecules in each category. MW, molecular weight (g/mol); RB, rotatable bonds. The values in each column correspond to the means and standard deviations for each descriptor. Energy scores (DCESUM and DCEES) are computed in kcal/mol, and FPS scores are calculated using the Euclidian distance between the energies of the ligands and reference.