Scoring of drugs
general config file
ligand = C:\Users\rudra\Desktop\docking-TNBC/converted/icariin.pdbqt
receptor = 7AAD.pdbqt
center_x = 20.262
center_y = 35.132
center_z = 21.294
size_x = 100
size_y = 100
size_z = 100
energy_range = 3
exhaustiveness = 8
num_modes = 10
at-8
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -10.9 0.000 0.000
2 -10.7 2.153 3.434
3 -10.7 1.163 1.966
4 -10.5 2.719 4.190
5 -9.9 2.306 8.572
6 -9.7 2.110 7.984
7 -9.7 2.541 3.864
8 -9.6 2.429 3.843
9 -9.4 2.635 8.272
10 -9.3 1.965 2.875
Writing output ... done.at-9
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -11.1 0.000 0.000
2 -10.6 2.035 2.851
3 -9.8 3.214 4.241
4 -9.5 2.193 4.107
5 -9.4 3.047 7.216
6 -9.3 2.826 8.037
7 -8.6 2.773 8.421
8 -8.6 3.042 7.771
9 -8.2 3.002 7.492
Writing output ... done.at_1
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -9.0 0.000 0.000
2 -9.0 1.459 2.336
3 -8.9 2.621 4.061
4 -8.8 2.489 4.282
5 -8.7 1.972 3.016
6 -8.2 2.388 4.139
7 -6.9 25.408 27.591
8 -6.4 9.943 12.793
9 -6.3 25.902 28.522
10 -6.2 23.700 26.134
Writing output ... done.at_2
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -11.8 0.000 0.000
2 -11.1 2.243 3.217
3 -11.1 1.986 2.538
4 -10.8 2.313 3.245
5 -10.3 1.864 8.809
6 -10.3 2.166 3.343
7 -10.0 2.936 8.666
8 -9.5 3.352 9.103
9 -9.5 3.104 4.233
10 -9.3 3.904 8.824
Writing output ... done.at_3
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -12.2 0.000 0.000
2 -11.8 1.614 2.145
3 -11.7 1.243 1.991
4 -11.5 2.317 2.989
5 -10.7 3.441 9.072
6 -9.9 2.587 3.812
7 -9.9 3.034 9.075
8 -9.8 3.952 9.365
Writing output ... done.at_4
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -11.5 0.000 0.000
2 -11.3 3.454 9.651
3 -10.9 2.153 2.961
4 -10.4 2.685 3.876
5 -10.3 3.550 5.202
6 -9.3 5.344 7.697
7 -9.0 5.711 8.604
8 -8.7 6.691 9.711
Writing output ... done.at_5
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -7.9 0.000 0.000
2 -7.6 4.186 9.335
3 -7.5 35.224 37.202
4 -7.3 28.296 32.968
5 -7.2 35.352 37.301
6 -7.1 33.849 36.962
7 -7.1 34.352 36.183
8 -7.1 34.199 37.032
9 -6.9 5.102 10.461
10 -6.9 22.937 27.709
Writing output ... done.at_6
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -11.9 0.000 0.000
2 -11.7 2.113 3.131
3 -11.5 2.536 3.356
4 -11.0 1.481 2.249
5 -10.6 2.261 3.358
6 -9.7 3.982 5.526
7 -9.4 4.370 9.929
8 -9.1 3.879 9.963
9 -9.1 2.238 3.016
Writing output ... done.hesperidin
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -9.1 0.000 0.000
2 -8.4 5.118 6.410
3 -7.9 4.342 5.120
4 -6.8 4.939 6.496
5 -6.7 26.641 30.053
6 -6.5 8.621 10.752
7 -6.3 18.369 19.919
8 -6.3 20.939 22.401
9 -6.2 27.774 28.712
10 -6.2 27.643 30.304
Writing output ... done.hespertinin
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -8.5 0.000 0.000
2 -8.4 2.240 2.669
3 -8.3 5.041 6.933
4 -8.1 1.995 7.231
5 -7.8 1.915 2.730
6 -7.0 1.931 7.297
7 -6.7 26.894 28.889
8 -6.5 24.219 26.023
9 -6.4 4.324 10.637
10 -6.3 25.400 27.884
Writing output ... done.icariin
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -9.9 0.000 0.000
2 -9.7 2.259 9.385
3 -9.5 2.414 5.103
4 -9.3 2.383 3.829
5 -9.3 2.414 5.088
6 -9.2 2.275 9.730
7 -9.2 2.974 9.696
8 -9.1 2.689 4.576
9 -9.0 2.808 3.761
10 -8.8 2.548 9.907
Writing output ... done.naringenin
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -8.9 0.000 0.000
2 -8.8 2.869 4.511
3 -8.6 3.076 6.733
4 -8.5 5.747 7.531
5 -8.4 1.770 7.121
6 -8.4 1.769 6.668
7 -8.2 4.427 6.302
8 -8.2 3.545 7.230
9 -8.1 4.017 6.012
10 -8.1 2.357 6.484
Writing output ... done.olaparib
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -12.8 0.000 0.000
2 -12.1 1.541 2.065
3 -12.0 1.490 1.709
4 -11.8 2.471 3.064
5 -11.0 1.862 2.351
6 -11.0 4.373 7.974
7 -10.9 2.484 2.968
8 -10.7 1.984 9.275
9 -10.3 3.401 8.631
10 -10.3 3.493 4.299
Writing output ... done.quercetin
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -9.2 0.000 0.000
2 -8.2 4.505 7.081
3 -8.2 3.858 7.308
4 -8.1 4.697 6.582
5 -7.9 4.384 7.411
6 -7.9 3.982 5.811
7 -7.7 3.654 7.556
8 -7.7 3.600 7.281
9 -7.7 4.176 6.041
10 -7.6 3.943 6.030
Writing output ... done.silibinin
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -10.9 0.000 0.000
2 -10.9 1.473 2.321
3 -10.2 4.258 9.638
4 -9.9 4.097 9.739
5 -9.8 2.329 3.722
6 -9.3 2.842 8.775
7 -9.2 3.716 6.506
8 -9.1 3.387 8.944
9 -9.0 4.159 9.850
10 -8.8 3.704 5.919
Writing output ... done.wagonin
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -9.0 0.000 0.000
2 -8.9 4.565 6.665
3 -8.8 1.584 3.445
4 -8.5 5.306 7.641
5 -8.5 4.916 6.999
6 -8.1 5.141 8.072
7 -7.9 6.353 8.966
8 -7.8 4.880 8.544
9 -7.8 5.288 6.403
10 -7.0 3.395 6.828
Writing output ... done.