2 files changed, 270 insertions, 0 deletions
diff --git a/Docking/Results/6LU7.csv b/Docking/Results/6LU7.csv
new file mode 100755
index 0000000..a149a98
--- /dev/null
+++ b/Docking/Results/6LU7.csv
@@ -0,0 +1,136 @@
+Ligand,Binding Affinity,rmsd/ub, rmsd/lb
+6LU7_DB14761,-13.1,0.0,0.0
+6LU7_DB14761,-13.0,2.417,1.155
+6LU7_DB14761,-12.7,2.439,1.899
+6LU7_DB14761,-12.3,7.018,2.243
+6LU7_DB14761,-12.3,13.601,11.825
+6LU7_DB14761,-11.8,7.36,2.219
+6LU7_DB14761,-11.5,7.49,1.909
+6LU7_DB14761,-11.3,19.6,18.856
+6LU7_DB14761,-11.2,19.62,18.18
+6LU7_934,-10.4,3.498,0.348
+6LU7_934,-10.4,0.0,0.0
+6LU7_934,-10.3,2.469,1.002
+6LU7_null,-10.2,0.0,0.0
+6LU7_null,-10.0,4.242,1.903
+6LU7_null,-10.0,3.034,1.698
+6LU7_934,-9.9,2.735,0.866
+6LU7_null,-9.6,3.546,2.04
+6LU7_null,-9.6,3.172,1.861
+6LU7_934,-9.5,3.587,2.511
+6LU7_null,-9.4,4.982,2.36
+6LU7_934,-9.4,4.484,2.522
+6LU7_934,-9.3,4.481,3.283
+6LU7_934,-9.2,3.905,2.491
+6LU7_934,-9.2,4.105,2.399
+6LU7_null,-9.0,2.147,1.337
+6LU7_null,-8.3,3.568,2.661
+6LU7_null,-8.0,3.91,2.141
+6LU7_ZINC000001529323,-6.9,0.0,0.0
+6LU7_ZINC000001530741,-6.8,0.0,0.0
+6LU7_ZINC000001529323,-6.7,1.981,1.323
+6LU7_ZINC000001529323,-6.7,1.987,0.981
+6LU7_ZINC000001530741,-6.6,4.564,1.36
+6LU7_ZINC000001543873,-6.5,0.0,0.0
+6LU7_ZINC000001529323,-6.5,10.325,4.205
+6LU7_ZINC000003873817,-6.4,0.0,0.0
+6LU7_ZINC000019418959,-6.3,0.0,0.0
+6LU7_ZINC000000006787,-6.2,0.0,0.0
+6LU7_ZINC000001530741,-6.1,5.21,1.809
+6LU7_ZINC000001530741,-6.0,4.852,1.828
+6LU7_ZINC000001529323,-6.0,22.731,20.22
+6LU7_ZINC000019418959,-5.9,21.004,18.788
+6LU7_ZINC000003873817,-5.9,2.102,1.714
+6LU7_ZINC000001529323,-5.9,10.045,4.497
+6LU7_ZINC000001529323,-5.9,22.443,20.706
+6LU7_ZINC000000006787,-5.9,2.237,1.531
+6LU7_ZINC000000006787,-5.9,2.342,1.102
+6LU7_ZINC000095483532,-5.8,0.0,0.0
+6LU7_ZINC000001543873,-5.8,4.282,1.552
+6LU7_ZINC000001529323,-5.8,22.606,20.432
+6LU7_ZINC000000006787,-5.8,7.039,1.357
+6LU7_ZINC000095483532,-5.7,3.171,2.373
+6LU7_ZINC000000006787,-5.7,7.22,1.331
+6LU7_ZINC000000006787,-5.7,6.85,2.071
+6LU7_vigabatrin,-5.6,0.0,0.0
+6LU7_ZINC000019418959,-5.6,22.006,19.32
+6LU7_ZINC000001530741,-5.6,18.848,16.725
+6LU7_ZINC000001529323,-5.6,22.742,21.128
+6LU7_ZINC000004097185,-5.5,0.0,0.0
+6LU7_ZINC000001543873,-5.5,4.207,1.537
+6LU7_ZINC000001543873,-5.5,6.327,2.603
+6LU7_ZINC000001543873,-5.5,4.625,1.949
+6LU7_ZINC000001530741,-5.5,4.557,2.548
+6LU7_ZINC000000006787,-5.5,7.142,2.105
+6LU7_ZINC000000006787,-5.5,19.849,17.541
+6LU7_ZINC000000006787,-5.5,7.122,1.562
+6LU7_ZINC000095483532,-5.4,2.701,1.756
+6LU7_ZINC000019418959,-5.4,21.352,18.865
+6LU7_ZINC000019418959,-5.4,6.311,3.076
+6LU7_ZINC000019418959,-5.4,21.614,18.514
+6LU7_ZINC000004097185,-5.4,2.136,1.299
+6LU7_ZINC000095483532,-5.3,6.135,1.977
+6LU7_ZINC000095483532,-5.3,12.172,10.119
+6LU7_ZINC000004097185,-5.3,8.905,3.217
+6LU7_ZINC000003873817,-5.3,17.103,13.745
+6LU7_ZINC000001530741,-5.3,19.047,16.559
+6LU7_ZINC000003873817,-5.2,16.69,13.373
+6LU7_ZINC000003873817,-5.2,21.839,19.354
+6LU7_ZINC000001543873,-5.2,2.757,1.939
+6LU7_ZINC000001543873,-5.2,4.282,2.775
+6LU7_ZINC000001530741,-5.2,6.093,2.798
+6LU7_ZINC000001530741,-5.2,4.969,1.673
+6LU7_ZINC000000020246,-5.2,0.0,0.0
+6LU7_ZINC000095483532,-5.1,2.81,1.875
+6LU7_ZINC000095483532,-5.1,6.353,2.041
+6LU7_ZINC000019418959,-5.1,20.994,18.458
+6LU7_ZINC000004097185,-5.1,23.399,20.631
+6LU7_ZINC000003873817,-5.1,21.866,19.613
+6LU7_ZINC000003873817,-5.1,21.343,19.176
+6LU7_ZINC000003873817,-5.1,21.978,19.393
+6LU7_ZINC000003873817,-5.1,22.407,19.925
+6LU7_ZINC000001543873,-5.1,5.879,3.106
+6LU7_ZINC000000020246,-5.1,5.008,2.125
+6LU7_ZINC000000020246,-5.1,4.529,2.53
+6LU7_ZINC000019796018,-5.0,6.565,4.06
+6LU7_ZINC000019796018,-5.0,0.0,0.0
+6LU7_ZINC000019418959,-5.0,2.699,1.809
+6LU7_ZINC000019418959,-5.0,21.28,19.55
+6LU7_ZINC000004097185,-5.0,23.58,20.813
+6LU7_ZINC000001543873,-5.0,4.691,2.473
+6LU7_ZINC000000020246,-5.0,20.242,18.007
+6LU7_ZINC000095483532,-4.9,17.694,16.23
+6LU7_ZINC000095483532,-4.9,3.653,2.774
+6LU7_ZINC000004097185,-4.9,5.241,2.982
+6LU7_ZINC000004097185,-4.9,5.287,2.494
+6LU7_ZINC000003008621,-4.8,0.0,0.0
+6LU7_vigabatrin,-4.7,10.923,9.803
+6LU7_ZINC000019796018,-4.7,6.128,3.964
+6LU7_ZINC000019796018,-4.7,4.374,2.237
+6LU7_ZINC000019796018,-4.7,6.228,3.99
+6LU7_ZINC000019796018,-4.7,22.7,20.428
+6LU7_ZINC000019796018,-4.7,22.675,20.271
+6LU7_ZINC000019796018,-4.7,7.823,4.049
+6LU7_ZINC000004097185,-4.7,4.786,2.529
+6LU7_ZINC000003008621,-4.7,2.882,0.585
+6LU7_ZINC000003008621,-4.7,2.419,1.646
+6LU7_ZINC000019796018,-4.6,5.823,3.688
+6LU7_ZINC000004097185,-4.6,8.193,2.69
+6LU7_ZINC000000020246,-4.6,21.59,19.161
+6LU7_ZINC000000020246,-4.5,4.681,2.95
+6LU7_ZINC000000020246,-4.5,20.942,18.71
+6LU7_ZINC000000020246,-4.5,5.217,2.64
+6LU7_vigabatrin,-4.4,2.859,2.417
+6LU7_vigabatrin,-4.4,11.976,10.988
+6LU7_vigabatrin,-4.3,14.681,13.961
+6LU7_vigabatrin,-4.3,3.945,3.68
+6LU7_vigabatrin,-4.3,15.563,15.242
+6LU7_ZINC000003008621,-4.3,1.581,1.291
+6LU7_ZINC000000020246,-4.3,20.374,18.912
+6LU7_vigabatrin,-4.2,2.842,2.62
+6LU7_vigabatrin,-4.2,13.372,12.826
+6LU7_ZINC000003008621,-4.1,2.339,1.646
+6LU7_ZINC000003008621,-4.0,5.5,3.776
+6LU7_ZINC000003008621,-3.8,3.428,1.721
+6LU7_ZINC000003008621,-3.6,4.212,2.728
+6LU7_ZINC000003008621,-3.6,3.193,2.21
diff --git a/Docking/Results/6Y84.csv b/Docking/Results/6Y84.csv
new file mode 100755
index 0000000..29a4973
--- /dev/null
+++ b/Docking/Results/6Y84.csv
@@ -0,0 +1,134 @@
+Ligand,Binding Affinity,rmsd/ub, rmsd/lb
+6Y84_934,-10.1,0.0,0.0
+6Y84_934,-10.1,19.183,18.249
+6Y84_934,-10.0,3.492,0.337
+6Y84_934,-10.0,5.825,3.957
+6Y84_934,-9.8,4.199,2.469
+6Y84_934,-9.8,6.813,4.063
+6Y84_934,-9.8,19.056,17.989
+6Y84_934,-9.8,3.356,1.999
+6Y84_934,-9.8,4.629,2.622
+6Y84_DB14761,-18.6,0.0,0.0
+6Y84_DB14761,-16.7,6.983,2.833
+6Y84_DB14761,-16.6,2.759,1.722
+6Y84_DB14761,-16.4,6.214,4.701
+6Y84_DB14761,-16.2,2.553,1.363
+6Y84_DB14761,-16.1,5.449,3.689
+6Y84_DB14761,-15.7,6.812,3.591
+6Y84_ZINC000000006787,-8.3,0.0,0.0
+6Y84_ZINC000000006787,-7.7,2.124,0.733
+6Y84_ZINC000000006787,-7.7,1.245,0.719
+6Y84_ZINC000000006787,-7.5,8.8,5.535
+6Y84_ZINC000000006787,-7.3,2.249,1.569
+6Y84_ZINC000000006787,-7.2,3.273,2.454
+6Y84_ZINC000000006787,-7.1,3.946,2.823
+6Y84_ZINC000000006787,-7.0,6.158,4.76
+6Y84_ZINC000000006787,-7.0,20.123,18.239
+6Y84_ZINC000000020246,-6.7,0.0,0.0
+6Y84_ZINC000000020246,-6.6,5.522,2.498
+6Y84_ZINC000000020246,-6.6,6.842,3.082
+6Y84_ZINC000000020246,-6.2,6.012,3.228
+6Y84_ZINC000000020246,-6.1,4.784,2.429
+6Y84_ZINC000000020246,-6.0,6.768,3.713
+6Y84_ZINC000000020246,-5.9,5.642,2.675
+6Y84_ZINC000000020246,-5.7,21.023,19.629
+6Y84_ZINC000000020246,-5.6,4.83,2.385
+6Y84_ZINC000001529323,-7.8,0.0,0.0
+6Y84_ZINC000001529323,-7.6,8.211,4.996
+6Y84_ZINC000001529323,-7.6,6.291,3.903
+6Y84_ZINC000001529323,-7.3,7.93,4.858
+6Y84_ZINC000001529323,-7.3,7.869,4.668
+6Y84_ZINC000001529323,-7.2,7.461,4.487
+6Y84_ZINC000001529323,-7.0,7.752,4.637
+6Y84_ZINC000001529323,-6.8,20.271,18.398
+6Y84_ZINC000001529323,-6.7,20.09,18.29
+6Y84_ZINC000001530741,-7.8,0.0,0.0
+6Y84_ZINC000001530741,-7.8,5.046,2.338
+6Y84_ZINC000001530741,-7.7,2.003,1.342
+6Y84_ZINC000001530741,-7.7,7.014,2.857
+6Y84_ZINC000001530741,-7.5,6.899,4.184
+6Y84_ZINC000001530741,-7.3,4.829,1.906
+6Y84_ZINC000001530741,-7.1,6.128,2.423
+6Y84_ZINC000001530741,-7.1,20.63,18.814
+6Y84_ZINC000001530741,-6.9,20.819,19.58
+6Y84_ZINC000001543873,-7.6,0.0,0.0
+6Y84_ZINC000001543873,-7.6,7.524,2.695
+6Y84_ZINC000001543873,-7.4,5.624,4.189
+6Y84_ZINC000001543873,-7.4,7.478,2.511
+6Y84_ZINC000001543873,-7.2,5.763,3.603
+6Y84_ZINC000001543873,-7.2,7.923,4.91
+6Y84_ZINC000001543873,-7.2,7.929,6.26
+6Y84_ZINC000001543873,-7.1,5.188,4.06
+6Y84_ZINC000001543873,-7.1,2.966,2.03
+6Y84_ZINC000003008621,-5.1,0.0,0.0
+6Y84_ZINC000003008621,-5.0,4.215,2.572
+6Y84_ZINC000003008621,-4.9,4.023,2.331
+6Y84_ZINC000003008621,-4.8,5.727,3.323
+6Y84_ZINC000003008621,-4.8,4.707,3.23
+6Y84_ZINC000003008621,-4.6,3.607,1.132
+6Y84_ZINC000003008621,-4.5,4.94,2.696
+6Y84_ZINC000003008621,-4.5,17.72,17.016
+6Y84_ZINC000003008621,-4.5,17.838,17.084
+6Y84_ZINC000003873817,-9.0,0.0,0.0
+6Y84_ZINC000003873817,-8.2,8.706,5.257
+6Y84_ZINC000003873817,-8.0,7.126,3.758
+6Y84_ZINC000003873817,-7.8,7.67,4.829
+6Y84_ZINC000003873817,-7.8,20.838,18.475
+6Y84_ZINC000003873817,-7.7,21.076,18.734
+6Y84_ZINC000003873817,-7.7,20.604,18.418
+6Y84_ZINC000003873817,-7.5,4.795,2.553
+6Y84_ZINC000003873817,-7.5,22.433,19.851
+6Y84_ZINC000004097185,-7.7,0.0,0.0
+6Y84_ZINC000004097185,-7.5,2.603,1.725
+6Y84_ZINC000004097185,-7.4,1.851,0.476
+6Y84_ZINC000004097185,-7.3,3.098,2.01
+6Y84_ZINC000004097185,-7.1,3.068,2.108
+6Y84_ZINC000004097185,-6.8,3.774,2.178
+6Y84_ZINC000004097185,-6.6,23.293,19.922
+6Y84_ZINC000004097185,-6.3,23.103,19.894
+6Y84_ZINC000004097185,-6.0,23.987,20.6
+6Y84_ZINC000019418959,-8.0,0.0,0.0
+6Y84_ZINC000019418959,-8.0,2.24,1.638
+6Y84_ZINC000019418959,-7.9,2.219,1.338
+6Y84_ZINC000019418959,-7.7,7.442,3.267
+6Y84_ZINC000019418959,-7.5,6.061,3.057
+6Y84_ZINC000019418959,-7.0,5.908,4.251
+6Y84_ZINC000019418959,-6.8,4.35,3.037
+6Y84_ZINC000019418959,-6.8,6.116,3.253
+6Y84_ZINC000019418959,-6.7,5.729,3.856
+6Y84_ZINC000019796018,-7.6,0.0,0.0
+6Y84_ZINC000019796018,-7.5,6.098,3.234
+6Y84_ZINC000019796018,-7.2,6.562,3.402
+6Y84_ZINC000019796018,-6.8,8.404,4.578
+6Y84_ZINC000019796018,-6.6,20.761,19.901
+6Y84_ZINC000019796018,-6.3,21.529,20.421
+6Y84_ZINC000019796018,-6.2,20.779,19.495
+6Y84_ZINC000019796018,-6.1,22.048,20.536
+6Y84_ZINC000019796018,-6.1,21.261,20.101
+6Y84_ZINC000095483532,-8.4,0.0,0.0
+6Y84_ZINC000095483532,-7.8,4.168,2.932
+6Y84_ZINC000095483532,-7.8,4.944,3.836
+6Y84_ZINC000095483532,-7.7,6.087,4.635
+6Y84_ZINC000095483532,-7.6,4.113,2.834
+6Y84_ZINC000095483532,-7.4,6.23,1.819
+6Y84_ZINC000095483532,-7.3,6.414,3.451
+6Y84_ZINC000095483532,-7.1,6.169,2.081
+6Y84_ZINC000095483532,-7.1,6.875,2.706
+6Y84_null,-12.1,0.0,0.0
+6Y84_null,-11.6,4.291,1.951
+6Y84_null,-11.4,8.479,6.901
+6Y84_null,-11.1,8.392,7.159
+6Y84_null,-11.1,7.118,5.587
+6Y84_null,-10.8,9.35,7.608
+6Y84_null,-10.5,9.14,7.489
+6Y84_null,-10.4,8.116,5.556
+6Y84_null,-10.3,20.272,19.877
+6Y84_vigabatrin,-7.4,0.0,0.0
+6Y84_vigabatrin,-7.4,10.551,10.077
+6Y84_vigabatrin,-7.4,2.186,1.27
+6Y84_vigabatrin,-7.2,3.625,2.685
+6Y84_vigabatrin,-7.2,2.781,1.823
+6Y84_vigabatrin,-6.9,2.02,1.563
+6Y84_vigabatrin,-6.8,10.516,10.023
+6Y84_vigabatrin,-6.5,9.863,9.603
+6Y84_vigabatrin,-6.4,10.401,10.032