forked from cbedart/S-DISCO
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathPS2_output.txt
106 lines (94 loc) · 3.92 KB
/
PS2_output.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
_
(_)
__ _ _ __ _ _ __ __ _
/ _` | '_ \| | '_ \ / _` |
| (_| | | | | | | | | (_| |
\__, |_| |_|_|_| |_|\__,_|
__/ |
|___/
gnina N/A N/A:N/A Built Dec 17 2022.
gnina is based on smina and AutoDock Vina.
Please cite appropriately.
Commandline: gnina --autobox_ligand crystal_ligand.mol2 --autobox_add 8 --receptor receptor.pdb --ligand PS2_ligands.sdf --out PS2_ligands_docked.sdf --num_modes=3 --no_gpu --cnn_scoring none
Using random seed: 1937416084
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
Ligand1 | pose 0 | initial pose not within box
mode | affinity | CNN | CNN
| (kcal/mol) | pose score | affinity
-----+------------+------------+----------
1 -10.86 -1.0000 0.000
2 -10.78 -1.0000 0.000
3 -10.32 -1.0000 0.000
Using random seed: 1937416084
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
Ligand2 | pose 1 | initial pose not within box
mode | affinity | CNN | CNN
| (kcal/mol) | pose score | affinity
-----+------------+------------+----------
1 -9.81 -1.0000 0.000
2 -9.73 -1.0000 0.000
3 -9.44 -1.0000 0.000
Using random seed: 1937416084
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
Ligand3 | pose 2 | initial pose not within box
Ligand3 | pose 2 | ligand outside box
Ligand3 | pose 2 | ligand outside box
Ligand3 | pose 2 | ligand outside box
Ligand3 | pose 2 | ligand outside box
Ligand3 | pose 2 | ligand outside box
mode | affinity | CNN | CNN
| (kcal/mol) | pose score | affinity
-----+------------+------------+----------
1 -8.08 -1.0000 0.000
2 -7.92 -1.0000 0.000
3 -7.60 -1.0000 0.000
Using random seed: 1937416084
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
Ligand4 | pose 3 | initial pose not within box
Ligand4 | pose 3 | ligand outside box
Ligand4 | pose 3 | ligand outside box
Ligand4 | pose 3 | ligand outside box
Ligand4 | pose 3 | ligand outside box
Ligand4 | pose 3 | ligand outside box
Ligand4 | pose 3 | ligand outside box
Ligand4 | pose 3 | initial pose not within box
Ligand4 | pose 3 | ligand outside box
Ligand4 | pose 3 | ligand outside box
mode | affinity | CNN | CNN
| (kcal/mol) | pose score | affinity
-----+------------+------------+----------
1 0.15 -1.0000 0.000
2 3.59 -1.0000 0.000
3 4.95 -1.0000 0.000
Using random seed: 1937416084
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
Ligand5 | pose 4 | initial pose not within box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | initial pose not within box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
Ligand5 | pose 4 | ligand outside box
mode | affinity | CNN | CNN
| (kcal/mol) | pose score | affinity
-----+------------+------------+----------
1 -9.94 -1.0000 0.000
2 -7.32 -1.0000 0.000
3 -6.70 -1.0000 0.000