Selected and not selected compounds
Compounds given in paper Erlanson et al., PNAS 2000
/home/henricsn/LIGHTS/results/docking3_C195/
gold_di1f4cC146G_wi.sulf.substructure.conf
# File bestranking_di1f4cC146G_substr-paper.CS25A.lst containing a listing of the fitness of the top-ranked
# individual for each ligand docked in GOLD.
# Format is:
# Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov) File name Ligand name
1 S 25.23 -23.55 1.00 0.00 163.31 1.71 -4.87 3.03 0.16 './gold_soln_paper-compounds-3D.id_m1_c40_3.sdf' '4-fluoro-N-tosyl-S-proline-Cys.mol'
2 S 28.84 -28.19 1.68 0.00 183.48 1.71 -4.11 2.87 0.59 './gold_soln_paper-compounds-3D.id_m2_c40_5.sdf' '4-fluoro-N-tosyl-R-proline-Cys.mol'
3 S 33.36 -33.77 1.92 0.00 221.46 1.58 -3.49 3.59 0.31 './gold_soln_paper-compounds-3D.id_m3_c40_3.sdf' '4-fluoro-N-tosyl-S-proline-Cys.mol'
4 S 29.26 -29.30 0.95 0.00 211.07 1.58 -4.32 3.99 0.38 './gold_soln_paper-compounds-3D.id_m4_c40_8.sdf' '4-tert-butyl-N-tosyl-S-proline-Cys.mol'
5 S 25.25 -26.59 1.00 0.00 187.63 1.63 -4.47 3.98 1.82 './gold_soln_paper-compounds-3D.id_m5_c39_8.sdf' '4-tert-butyl-N-tosyl-R-proline-Cys.mol'
6 S 29.87 -30.39 1.95 0.00 193.09 1.63 -4.34 4.24 0.62 './gold_soln_paper-compounds-3D.id_m6_c39_8.sdf' '2-chloro-N-phenylsulfonyl-R-proline-Cys.mol'
7 21.23 -19.11 0.99 0.00 122.00 1.54 -4.76 2.01 0.64 './gold_soln_paper-compounds-3D.id_m7_c26_3.sdf' 'methyl-N-proline-Cys.mol'
8 23.08 -19.05 0.86 0.00 125.05 1.54 -5.03 0.59 0.42 './gold_soln_paper-compounds-3D.id_m8_c26_1.sdf' 'methyl-R-proline-Cys.mol'
9 29.06 -28.07 1.97 0.00 169.11 1.48 -4.67 3.09 0.59 './gold_soln_paper-compounds-3D.id_m9_c33_9.sdf' '2-chloro-N-phenylsulfonyl-S-proline-Cys.mol'
10 31.60 -31.04 1.75 0.00 211.67 1.98 -4.52 3.20 0.75 './gold_soln_paper-compounds-3D.id_m10_c27_7.sdf' 'N-tosyl-pyrrole-Cys.mol'
11 30.78 -30.20 1.97 0.00 196.98 1.91 -4.44 2.82 1.03 './gold_soln_paper-compounds-3D.id_m11_c27_5.sdf' 'N-tosyl-3-phynylpropan-Cys.mol'
12 S 27.65 -26.15 0.98 0.00 183.43 1.59 -4.66 2.96 0.20 './gold_soln_paper-compounds-3D.id_m12_c43_2.sdf' 'CID_445503.sdf'
S=marked as in the paper selected
compounds
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 1
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
3 25.23 -23.55 1.00 0.00 163.31 1.71 -4.87 3.03 0.16
4 24.97 -25.14 0.99 0.00 177.20 1.71 -5.03 4.74 0.46
9 24.69 -23.11 1.00 0.00 159.55 1.71 -4.78 2.87 0.33
1 24.61 -22.83 0.00 0.00 185.71 1.71 -4.93 2.92 0.23
5 24.02 -24.08 0.90 0.00 170.78 1.71 -3.20 3.13 0.14
2 23.93 -25.00 0.98 0.00 176.14 1.71 -4.25 4.70 0.62
7 23.84 -23.59 0.98 0.00 164.32 1.71 -4.62 4.23 0.14
8 23.83 -23.92 0.97 0.00 167.43 1.71 -3.68 3.42 0.35
6 23.44 -24.68 0.92 0.00 175.23 1.71 -4.98 5.78 0.44
10 23.31 -22.17 0.00 0.00 180.12 1.71 -4.77 3.41 0.22
Average Values:
24.19 -23.81 0.77 0.00 171.98 1.71 -4.51 3.82 0.31
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 2
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
5 28.84 -28.19 1.68 0.00 183.48 1.71 -4.11 2.87 0.59
1 28.09 -28.28 1.95 0.00 176.75 1.71 -4.64 4.40 0.43
4 27.75 -27.42 1.75 0.00 174.89 1.71 -4.30 3.14 0.82
2 26.39 -27.66 1.82 0.00 174.93 1.71 -3.85 4.66 0.45
6 26.30 -25.17 0.96 0.00 178.23 1.71 -4.62 3.24 0.25
9 26.25 -25.86 1.84 0.00 159.14 1.71 -3.55 3.09 0.08
3 26.23 -28.13 1.96 0.00 175.04 1.71 -4.26 5.54 0.63
10 25.64 -24.68 0.83 0.00 177.79 1.71 -4.81 3.61 0.24
7 25.45 -25.04 0.98 0.00 176.72 1.71 -4.65 3.94 0.30
8 24.04 -24.26 0.93 0.00 171.36 1.71 -4.16 3.54 0.84
Average Values:
26.50 -26.47 1.47 0.00 174.83 1.71 -4.30 3.80 0.46
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 3
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
3 33.36 -33.77 1.92 0.00 221.46 1.58 -3.49 3.59 0.31
5 29.34 -27.58 0.99 0.00 195.20 1.58 -4.74 2.76 0.22
2 28.78 -29.44 1.00 0.00 210.81 1.58 -4.44 4.84 0.26
4 28.56 -28.18 0.99 0.00 200.44 1.58 -4.63 4.07 0.18
6 28.51 -28.04 0.97 0.00 199.73 1.58 -4.59 3.88 0.24
1 28.13 -28.41 0.98 0.00 202.50 1.58 -3.50 3.29 0.50
10 28.12 -26.51 0.99 0.00 186.03 1.58 -4.68 2.98 0.09
8 27.07 -26.42 0.93 0.00 187.14 1.58 -4.75 3.52 0.59
9 26.97 -29.58 0.80 0.00 217.62 1.58 -2.94 4.93 0.62
7 26.24 -26.16 0.82 0.00 187.87 1.58 -4.68 4.46 0.14
Average Values:
28.51 -28.41 1.04 0.00 200.88 1.58 -4.24 3.83 0.31
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 4
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
8 29.26 -29.30 0.95 0.00 211.07 1.58 -4.32 3.99 0.38
1 28.72 -29.48 0.96 0.00 212.30 1.58 -4.25 4.97 0.05
2 28.47 -26.99 0.00 0.00 218.47 1.58 -4.85 3.12 0.25
5 28.12 -29.01 0.96 0.00 208.41 1.58 -4.10 4.40 0.60
7 28.07 -26.86 0.93 0.00 190.68 1.58 -4.34 2.68 0.46
6 28.04 -29.68 0.99 0.00 213.13 1.58 -3.49 4.78 0.36
3 26.89 -26.45 0.99 0.00 185.52 1.58 -4.91 4.03 0.44
10 26.64 -26.07 0.93 0.00 183.94 1.58 -4.76 3.81 0.37
9 26.43 -26.66 0.98 0.00 187.79 1.58 -4.89 4.92 0.20
4 26.29 -27.38 0.99 0.00 193.42 1.58 -3.57 4.44 0.22
Average Values:
27.69 -27.79 0.87 0.00 200.47 1.58 -4.35 4.11 0.33
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 5
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
8 25.25 -26.59 1.00 0.00 187.63 1.63 -4.47 3.98 1.82
4 25.07 -26.47 1.00 0.00 186.70 1.63 -3.72 4.51 0.61
2 24.84 -24.54 0.97 0.00 171.03 1.63 -4.63 4.22 0.11
9 24.82 -23.96 0.00 0.00 193.65 1.63 -4.89 3.74 0.29
3 24.80 -25.17 0.97 0.00 176.41 1.63 -3.59 3.68 0.28
7 24.53 -26.43 0.98 0.00 186.80 1.63 -4.58 5.55 0.94
10 24.50 -26.48 1.00 0.00 186.72 1.63 -4.82 5.59 1.21
6 24.13 -25.51 0.97 0.00 179.33 1.63 -4.31 5.37 0.31
1 24.08 -23.68 0.00 0.00 191.29 1.63 -4.92 4.27 0.24
5 23.78 -24.90 0.00 0.00 201.72 1.63 -4.49 5.24 0.36
Average Values:
24.58 -25.37 0.69 0.00 186.13 1.63 -4.44 4.61 0.62
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 6
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
8 29.87 -30.39 1.95 0.00 193.09 1.63 -4.34 4.24 0.62
10 29.65 -29.79 1.93 0.00 188.32 1.63 -4.65 4.45 0.34
3 27.65 -30.27 1.84 0.00 195.16 1.63 -3.59 4.56 1.65
2 26.83 -28.06 1.64 0.00 182.03 1.63 -4.50 5.27 0.46
1 25.85 -26.31 1.45 0.00 172.23 1.63 -4.91 5.25 0.12
9 25.69 -27.13 0.97 0.00 193.15 1.63 -4.93 6.11 0.27
6 25.44 -25.62 1.11 0.00 176.26 1.63 -4.85 4.79 0.25
4 25.21 -26.63 1.32 0.00 178.97 1.63 -4.29 5.08 0.63
5 25.00 -25.59 0.91 0.00 181.77 1.63 -3.84 4.16 0.27
7 23.51 -23.73 0.00 0.00 191.74 1.63 -4.70 4.57 0.35
Average Values:
26.47 -27.35 1.31 0.00 185.27 1.63 -4.46 4.85 0.49
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 7
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
3 21.23 -19.11 0.99 0.00 122.00 1.54 -4.76 2.01 0.64
8 20.93 -18.83 0.97 0.00 120.20 1.54 -4.83 1.90 0.84
6 20.77 -18.94 0.99 0.00 120.52 1.54 -4.67 2.46 0.39
5 20.69 -18.51 1.00 0.00 116.55 1.54 -4.66 2.32 0.17
7 20.68 -18.50 1.00 0.00 116.44 1.54 -4.22 1.94 0.11
1 20.67 -19.09 1.00 0.00 121.52 1.54 -4.02 2.25 0.18
9 20.53 -18.69 0.96 0.00 119.17 1.54 -4.38 2.12 0.42
2 20.52 -18.25 1.00 0.00 114.33 1.54 -4.93 2.46 0.21
4 20.34 -18.23 0.97 0.00 115.07 1.54 -4.84 1.91 0.82
10 19.98 -18.09 0.98 0.00 113.40 1.54 -4.67 2.71 0.07
Average Values:
20.63 -18.62 0.99 0.00 117.92 1.54 -4.60 2.21 0.38
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 8
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
1 23.08 -19.05 0.86 0.00 125.05 1.54 -5.03 0.59 0.42
3 22.88 -19.82 1.00 0.00 127.75 1.54 -4.53 1.02 0.46
10 22.66 -19.17 0.98 0.00 122.62 1.54 -4.76 0.80 0.47
7 22.66 -19.10 0.92 0.00 123.80 1.54 -4.57 0.73 0.28
6 22.62 -19.14 0.99 0.00 122.22 1.54 -4.53 0.86 0.19
2 22.48 -18.69 0.94 0.00 119.65 1.54 -4.63 0.46 0.37
5 22.45 -19.13 0.98 0.00 122.34 1.54 -4.49 1.01 0.16
9 22.42 -18.62 1.00 0.00 117.44 1.54 -4.93 0.83 0.30
8 22.28 -18.69 0.99 0.00 118.37 1.54 -4.62 0.86 0.18
4 22.27 -18.12 1.00 0.00 113.27 1.54 -4.79 0.51 0.13
Average Values:
22.58 -18.95 0.97 0.00 121.25 1.54 -4.69 0.77 0.30
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 9
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
9 29.06 -28.07 1.97 0.00 169.11 1.48 -4.67 3.09 0.59
7 28.33 -29.23 1.96 0.00 179.37 1.48 -3.14 3.24 0.80
4 28.14 -28.80 1.98 0.00 175.07 1.48 -3.13 3.05 0.74
1 27.46 -26.65 1.96 0.00 157.34 1.48 -4.68 3.35 0.52
10 26.92 -26.06 1.87 0.00 154.89 1.48 -4.68 2.48 1.34
5 26.53 -26.76 1.95 0.00 158.42 1.48 -4.31 3.04 1.51
3 26.21 -27.44 1.97 0.00 163.71 1.48 -3.10 3.12 1.21
8 26.06 -26.37 1.90 0.00 156.65 1.48 -4.42 3.38 1.35
6 25.72 -26.60 1.83 0.00 160.62 1.48 -3.42 3.11 1.18
2 25.50 -27.00 1.92 0.00 161.43 1.48 -2.47 3.37 0.59
Average Values:
26.99 -27.30 1.93 0.00 163.66 1.48 -3.80 3.12 0.98
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 10
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
7 31.60 -31.04 1.75 0.00 211.67 1.98 -4.52 3.20 0.75
3 30.28 -29.60 0.99 0.00 221.19 1.98 -4.72 3.12 0.92
10 30.05 -29.64 1.78 0.00 198.87 1.98 -4.35 2.86 1.08
2 28.56 -32.15 1.83 0.00 219.10 1.98 -2.84 5.25 1.19
8 28.24 -30.52 0.81 0.00 234.10 1.98 -1.64 2.93 0.99
1 28.20 -27.37 0.99 0.00 202.00 1.98 -4.91 2.99 1.09
5 27.89 -26.45 1.00 0.00 194.00 1.98 -5.03 2.29 1.30
4 27.47 -27.97 0.97 0.00 207.67 1.98 -2.87 2.77 0.60
9 27.28 -26.71 0.00 0.00 224.68 1.98 -3.65 2.49 0.59
6 26.69 -28.14 0.94 0.00 210.10 1.98 -4.81 4.80 1.46
Average Values:
28.62 -28.96 1.11 0.00 212.34 1.98 -3.93 3.27 1.00
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 11
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
5 30.78 -30.20 1.97 0.00 196.98 1.91 -4.44 2.82 1.03
7 30.52 -29.19 0.99 0.00 216.22 1.91 -4.79 2.66 0.80
3 29.58 -29.23 1.65 0.00 197.68 1.91 -4.14 3.22 0.57
2 29.10 -35.76 1.77 0.00 250.31 1.91 3.13 2.69 0.85
8 28.99 -28.40 0.99 0.00 209.53 1.91 -4.95 3.51 0.85
1 28.45 -27.24 0.87 0.00 203.20 1.91 -4.56 2.76 0.59
4 28.14 -27.35 1.00 0.00 200.39 1.91 -4.80 2.85 1.16
9 27.91 -26.47 0.97 0.00 193.74 1.91 -4.46 2.53 0.49
6 27.42 -27.09 1.00 0.00 198.07 1.91 -4.70 3.55 0.81
10 26.98 -26.36 0.72 0.00 199.82 1.91 -4.12 2.69 0.80
Average Values:
28.79 -28.73 1.19 0.00 206.60 1.91 -3.78 2.93 0.79
Fitness list for ligand file paper-compounds-3D.id.sdf, molecule 12
Mol No Score DG S(hbond) S(metal) S(lipo) H(rot) DE(clash) DE(int) DE(cov)
2 27.65 -26.15 0.98 0.00 183.43 1.59 -4.66 2.96 0.20
6 26.63 -25.88 0.99 0.00 180.91 1.59 -4.54 3.20 0.59
4 26.51 -24.73 0.48 0.00 185.58 1.59 -4.78 2.37 0.63
1 26.44 -26.29 0.58 0.00 195.97 1.59 -4.75 4.20 0.40
10 26.21 -27.27 0.96 0.00 193.53 1.59 -3.46 4.22 0.31
9 25.93 -25.32 0.98 0.00 176.29 1.59 -4.90 3.92 0.36
5 25.58 -25.00 0.77 0.00 179.69 1.59 -3.68 2.89 0.21
8 25.12 -23.54 0.99 0.00 160.97 1.59 -4.60 2.76 0.26
7 24.81 -25.02 0.45 0.00 188.99 1.59 -4.47 4.57 0.11
3 24.54 -24.56 0.99 0.00 169.57 1.59 -2.92 2.58 0.35
Average Values:
25.94 -25.38 0.82 0.00 181.49 1.59 -4.28 3.37 0.34
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