Table 3: Surflex dock scores (kcal/mol) of pyrrolyl carbaldehyde derivatives.

Compounds C scorea Crash scoreb Polar scorec D scored PMF scoree G scoref Chem scoreg
4TZK ligand 8.73 -1.39 1.18 -168.11 -49.19 -285.29 -37.47
4a 3.40 -1.41 0.83 -87.40 -41.73 -190.46 -27.90
4b 6.19 -1.37 1.69 -147.90 -47.25 -255.46 -42.47
4c 3.49 -0.48 1.05 -86.56 -47.61 -158.83 -29.30
4d 5.01 -1.94 1.92 -151.37 -51.20 -260.16 -43.90
4e 3.04 -0.55 1.12 -84.73 -43.52 -151.65 -29.31
4f 2.83 -3.07 0.12 -131.05 -33.56 -248.71 -34.59
4g* 8.12 -1.19 2.82 -152.40 -47.00 -257.44 -45.80
4h 6.56 -1.29 1.85 -142.70 -47.55 -244.00 -41.24
4i* 9.05 -1.14 2.80 -158.79 -44.58 -271.45 -45.43
4j 4.68 -0.65 0.01 -105.74 -66.28 -200.18 -29.53
4k 2.65 -0.92 0.03 -77.96 -45.30 -181.13 -25.78
4l 6.03 -2.35 2.04 -147.08 -49.99 -254.94 -44.66
4m* 6.85 -1.22 1.93 -143.05 -42.04 -249.57 -42.83
4n* 7.04 -1.31 0.78 -153.99 -43.07 -254.34 -39.23
4o 5.53 -0.87 0.00 -116.69 -44.22 -231.94 -32.73

* Astrisk indicates the compounds with better docking score.
a CScore (Consensus Score) integrates a number of popular scoring functions for ranking the affinity of ligands bound to the active site of a receptor and reports the output of total score.
b Crash-score revealing the inappropriate penetration into the binding site. Crash scores close to 0 are favourable. Negative numbers indicate penetration.
c Polar indicating the contribution of polar interactions to the total score.
d D-score for charge and van der Waals interactions between the protein and the ligand.
e PMF-score indicating Helmholtz free energies of interactions for protein-ligand atom pairs (Potential of Mean Force, PMF).
f G-score showing hydrogen bonding, complex (ligand-protein), and internal (ligand-ligand) energies.
g Chem-score points for H-bonding, lipophilic contact, and rotational entropy, along with an intercept term.

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