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protactm-score

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Add feature names

Files changed (2) hide show
  1. rf01_feature_names.json +137 -0
  2. xgb01_feature_names.json +137 -0
rf01_feature_names.json ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [
2
+ "protac_heavy_atoms",
3
+ "protac_linker_heavy_atoms",
4
+ "linker_to_protac_ratio",
5
+ "protac_rotatable_bonds",
6
+ "linker_rotatable_bonds",
7
+ "protac_hbond_donors",
8
+ "protac_hbond_acceptors",
9
+ "linker_hbond_donors",
10
+ "linker_hbond_acceptors",
11
+ "protac_total_rings",
12
+ "protac_aromatic_rings",
13
+ "protac_aliphatic_rings",
14
+ "linker_total_rings",
15
+ "linker_aromatic_rings",
16
+ "linker_aliphatic_rings",
17
+ "linker_carbon_ratio",
18
+ "partner_a_residues",
19
+ "partner_b_residues",
20
+ "partner_residues_diff",
21
+ "partner_residues_sum",
22
+ "linker_mean_distance",
23
+ "linker_std_distance",
24
+ "linker_min_distance",
25
+ "linker_max_distance",
26
+ "protac_mean_energy",
27
+ "protac_std_energy",
28
+ "protac_min_energy",
29
+ "protac_max_energy",
30
+ "ligand_align_rmsd",
31
+ "protac_overlap_volume",
32
+ "decoy_cluster_members",
33
+ "minimize_energy",
34
+ "minimize_protac_energy",
35
+ "protac_vina_score",
36
+ "protac_int_energy",
37
+ "linker_int_energy",
38
+ "protac_a_int_energy",
39
+ "protac_b_int_energy",
40
+ "linker_a_int_energy",
41
+ "linker_b_int_energy",
42
+ "partner_a_int_energy",
43
+ "partner_b_int_energy",
44
+ "partner_ab_int_energy",
45
+ "interface_total_score",
46
+ "interface_complex_normalized",
47
+ "interface_dG_cross",
48
+ "interface_dG_cross/dSASAx100",
49
+ "interface_dG_separated",
50
+ "interface_dG_separated/dSASAx100",
51
+ "interface_dSASA_hphobic",
52
+ "interface_dSASA_int",
53
+ "interface_dSASA_polar",
54
+ "interface_delta_unsatHbonds",
55
+ "interface_dslf_fa13",
56
+ "interface_fa_atr",
57
+ "interface_fa_dun",
58
+ "interface_fa_elec",
59
+ "interface_fa_intra_rep",
60
+ "interface_fa_intra_sol_xover4",
61
+ "interface_fa_rep",
62
+ "interface_fa_sol",
63
+ "interface_hbond_E_fraction",
64
+ "interface_hbond_bb_sc",
65
+ "interface_hbond_lr_bb",
66
+ "interface_hbond_sc",
67
+ "interface_hbond_sr_bb",
68
+ "interface_hbonds_int",
69
+ "interface_lk_ball_wtd",
70
+ "interface_nres_all",
71
+ "interface_nres_int",
72
+ "interface_omega",
73
+ "interface_p_aa_pp",
74
+ "interface_packstat",
75
+ "interface_per_residue_energy_int",
76
+ "interface_pro_close",
77
+ "interface_rama_prepro",
78
+ "interface_ref",
79
+ "interface_sc_value",
80
+ "interface_side1_normalized",
81
+ "interface_side1_score",
82
+ "interface_side2_normalized",
83
+ "interface_side2_score",
84
+ "interface_yhh_planarity",
85
+ "protac_h_bonds",
86
+ "protac_h_bonds_a",
87
+ "protac_h_bonds_b",
88
+ "linker_h_bonds",
89
+ "linker_h_bonds_a",
90
+ "linker_h_bonds_b",
91
+ "partner_a_b_h_bonds",
92
+ "protac_int_h_bonds",
93
+ "linker_int_h_bonds",
94
+ "protac_aro_h_bonds",
95
+ "protac_aro_h_bonds_a",
96
+ "protac_aro_h_bonds_b",
97
+ "linker_aro_h_bonds",
98
+ "linker_aro_h_bonds_a",
99
+ "linker_aro_h_bonds_b",
100
+ "partner_a_b_aro_h_bonds",
101
+ "protac_salt_bridges",
102
+ "protac_salt_bridges_a",
103
+ "protac_salt_bridges_b",
104
+ "linker_salt_bridges",
105
+ "linker_salt_bridges_a",
106
+ "linker_salt_bridges_b",
107
+ "partner_a_b_salt_bridges",
108
+ "protac_pi_pi",
109
+ "protac_pi_pi_a",
110
+ "protac_pi_pi_b",
111
+ "linker_pi_pi",
112
+ "linker_pi_pi_a",
113
+ "linker_pi_pi_b",
114
+ "partner_a_b_pi_pi",
115
+ "protac_pi_cation",
116
+ "protac_pi_cation_a",
117
+ "protac_pi_cation_b",
118
+ "linker_pi_cation",
119
+ "linker_pi_cation_a",
120
+ "linker_pi_cation_b",
121
+ "partner_a_b_pi_cation",
122
+ "protac_only_sasa",
123
+ "protac_complex_sasa",
124
+ "delta_protac_sasa",
125
+ "partner_ab_only_sasa",
126
+ "partner_a_only_sasa",
127
+ "partner_b_only_sasa",
128
+ "partner_ab_complex_sasa",
129
+ "partner_a_complex_sasa",
130
+ "partner_b_complex_sasa",
131
+ "delta_partner_ab_sasa",
132
+ "delta_partner_a_sasa",
133
+ "delta_partner_b_sasa",
134
+ "protac_terminals_dist",
135
+ "protac_extensions_dist",
136
+ "protac_rdkit_energy"
137
+ ]
xgb01_feature_names.json ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [
2
+ "protac_heavy_atoms",
3
+ "protac_linker_heavy_atoms",
4
+ "linker_to_protac_ratio",
5
+ "protac_rotatable_bonds",
6
+ "linker_rotatable_bonds",
7
+ "protac_hbond_donors",
8
+ "protac_hbond_acceptors",
9
+ "linker_hbond_donors",
10
+ "linker_hbond_acceptors",
11
+ "protac_total_rings",
12
+ "protac_aromatic_rings",
13
+ "protac_aliphatic_rings",
14
+ "linker_total_rings",
15
+ "linker_aromatic_rings",
16
+ "linker_aliphatic_rings",
17
+ "linker_carbon_ratio",
18
+ "partner_a_residues",
19
+ "partner_b_residues",
20
+ "partner_residues_diff",
21
+ "partner_residues_sum",
22
+ "linker_mean_distance",
23
+ "linker_std_distance",
24
+ "linker_min_distance",
25
+ "linker_max_distance",
26
+ "protac_mean_energy",
27
+ "protac_std_energy",
28
+ "protac_min_energy",
29
+ "protac_max_energy",
30
+ "ligand_align_rmsd",
31
+ "protac_overlap_volume",
32
+ "decoy_cluster_members",
33
+ "minimize_energy",
34
+ "minimize_protac_energy",
35
+ "protac_vina_score",
36
+ "protac_int_energy",
37
+ "linker_int_energy",
38
+ "protac_a_int_energy",
39
+ "protac_b_int_energy",
40
+ "linker_a_int_energy",
41
+ "linker_b_int_energy",
42
+ "partner_a_int_energy",
43
+ "partner_b_int_energy",
44
+ "partner_ab_int_energy",
45
+ "interface_total_score",
46
+ "interface_complex_normalized",
47
+ "interface_dG_cross",
48
+ "interface_dG_cross/dSASAx100",
49
+ "interface_dG_separated",
50
+ "interface_dG_separated/dSASAx100",
51
+ "interface_dSASA_hphobic",
52
+ "interface_dSASA_int",
53
+ "interface_dSASA_polar",
54
+ "interface_delta_unsatHbonds",
55
+ "interface_dslf_fa13",
56
+ "interface_fa_atr",
57
+ "interface_fa_dun",
58
+ "interface_fa_elec",
59
+ "interface_fa_intra_rep",
60
+ "interface_fa_intra_sol_xover4",
61
+ "interface_fa_rep",
62
+ "interface_fa_sol",
63
+ "interface_hbond_E_fraction",
64
+ "interface_hbond_bb_sc",
65
+ "interface_hbond_lr_bb",
66
+ "interface_hbond_sc",
67
+ "interface_hbond_sr_bb",
68
+ "interface_hbonds_int",
69
+ "interface_lk_ball_wtd",
70
+ "interface_nres_all",
71
+ "interface_nres_int",
72
+ "interface_omega",
73
+ "interface_p_aa_pp",
74
+ "interface_packstat",
75
+ "interface_per_residue_energy_int",
76
+ "interface_pro_close",
77
+ "interface_rama_prepro",
78
+ "interface_ref",
79
+ "interface_sc_value",
80
+ "interface_side1_normalized",
81
+ "interface_side1_score",
82
+ "interface_side2_normalized",
83
+ "interface_side2_score",
84
+ "interface_yhh_planarity",
85
+ "protac_h_bonds",
86
+ "protac_h_bonds_a",
87
+ "protac_h_bonds_b",
88
+ "linker_h_bonds",
89
+ "linker_h_bonds_a",
90
+ "linker_h_bonds_b",
91
+ "partner_a_b_h_bonds",
92
+ "protac_int_h_bonds",
93
+ "linker_int_h_bonds",
94
+ "protac_aro_h_bonds",
95
+ "protac_aro_h_bonds_a",
96
+ "protac_aro_h_bonds_b",
97
+ "linker_aro_h_bonds",
98
+ "linker_aro_h_bonds_a",
99
+ "linker_aro_h_bonds_b",
100
+ "partner_a_b_aro_h_bonds",
101
+ "protac_salt_bridges",
102
+ "protac_salt_bridges_a",
103
+ "protac_salt_bridges_b",
104
+ "linker_salt_bridges",
105
+ "linker_salt_bridges_a",
106
+ "linker_salt_bridges_b",
107
+ "partner_a_b_salt_bridges",
108
+ "protac_pi_pi",
109
+ "protac_pi_pi_a",
110
+ "protac_pi_pi_b",
111
+ "linker_pi_pi",
112
+ "linker_pi_pi_a",
113
+ "linker_pi_pi_b",
114
+ "partner_a_b_pi_pi",
115
+ "protac_pi_cation",
116
+ "protac_pi_cation_a",
117
+ "protac_pi_cation_b",
118
+ "linker_pi_cation",
119
+ "linker_pi_cation_a",
120
+ "linker_pi_cation_b",
121
+ "partner_a_b_pi_cation",
122
+ "protac_only_sasa",
123
+ "protac_complex_sasa",
124
+ "delta_protac_sasa",
125
+ "partner_ab_only_sasa",
126
+ "partner_a_only_sasa",
127
+ "partner_b_only_sasa",
128
+ "partner_ab_complex_sasa",
129
+ "partner_a_complex_sasa",
130
+ "partner_b_complex_sasa",
131
+ "delta_partner_ab_sasa",
132
+ "delta_partner_a_sasa",
133
+ "delta_partner_b_sasa",
134
+ "protac_terminals_dist",
135
+ "protac_extensions_dist",
136
+ "protac_rdkit_energy"
137
+ ]