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.