1. Summary of Run Parameters:
HypoGen Parameters
Spacing 300
Variable Weight No
Variable Tolerance No
Features Constraints
Name Min Max
HBA 0 5
HBD 0 5
HYDROPHOBIC 0 5
PosIonizable 0 5
RING_AROMATIC 0 5
Total 1 5
2. Overall Results:
Pharmacophore Space: 7.109556e+005
Best records in pass: 6.
Fixed Cost: 91.5695
Null Cost: 1164.49
Cost Analysis (Fixed/Null distance = 1072.9 bits)
Index Null Cost Distance
1 871.87
2 773.78
3 736.32
4 729.46
5 728.01
6 725.15
7 716.44
8 704.38
9 699.49
10 695.78
3. Hypotheses Results:
Hypothesis 1
Results
Maximum Fit 19.1533
Total Cost 292.62
RMS 3.48977
Correlation 0.912868
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
RING_AROMATIC		 3.83066
3.83066
3.83066
3.83066
3.83066
Name Fit Est Act Err Status Mapping
4OAS 14.010 1.9000 0.1 19 active [17 3 21 * 24 ]
4QOC_35T_C_201 15.300 0.098000 0.1 -1 active [17 3 39 34 22 ]
5LN2 14.330 0.92000 0.13 7.1000 active [* 15 7 6 34 ]
4erf 14.330 0.92000 1.1 -1.2000 moderately active [17 3 21 * 26 ]
4ZTI 14.850 0.28000 1.6 -5.8000 moderately active [30 31 18 36 1 ]
4OCC 14.100 1.6000 2 -1.3000 moderately active [16 3 33 * 21 ]
Molecule1 13.030 18 2 9.2000 moderately active [23 30 25 28 * ]
Molecule2 14.410 0.77000 2 -2.6000 moderately active [43 34 39 20 * ]
Molecule3 12.870 26 4 6.6000 moderately active [39 30 * 24 15 ]
4LWV 13.730 3.7000 7 -1.9000 moderately active [* 30 4 11 19 ]
4OQ3 13.530 5.8000 8 -1.4000 moderately active [23 30 18 * 2 ]
Molecule4 12.630 46 16 2.9000 moderately active [* 24 31 32 15 ]
4DIJ 12.410 77 30 2.6000 moderately active [15 3 20 * 2 ]
Molecule5 13.640 4.5000 39 -8.7000 moderately active [* 27 34 40 15 ]
1t4e 12.460 67 80 -1.2000 moderately active [24 18 29 1 * ]
Molecule6 11.470 660 81 8.2000 moderately active [* 36 21 24 * ]
4HGF 12.410 76 90 -1.2000 moderately active [6 14 27 38 * ]
Molecule7 12.270 100 140 -1.3000 moderately active [25 * 12 33 15 ]
1TTV 11.920 240 160 1.5000 moderately active [* 19 27 24 6 ]
Molecule8 11.630 460 210 2.2000 moderately active [24 26 12 33 * ]
Molecule9 11.330 920 230 4 moderately active [* 24 * 31 15 ]
Molecule10 11.340 900 560 1.6000 inactive [* 21 * 29 12 ]
Molecule11 12.590 51 820 -16 inactive [30 1 33 27 * ]
Molecule12 11.410 770 1100 -1.4000 inactive [* 21 * 28 12 ]
3JZK 11.390 790 1200 -1.5000 inactive [* 22 7 4 * ]
Molecule13 11.290 1000 2100 -2.1000 inactive [* 21 * 25 12 ]
4LWT 10.910 2400 3900 -1.6000 inactive [* 11 22 * 1 ]
Molecule14 10.760 3400 5500 -1.6000 inactive [13 * * 26 16 ]
Molecule15 11.460 690 18000 -27 inactive [* 28 25 26 * ]
Molecule16 10.040 18000 36000 -2 inactive [13 * * 26 16 ]
Hypothesis 2
Results
Maximum Fit 17.7925
Total Cost 390.714
RMS 4.36523
Correlation 0.859581
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
RING_AROMATIC		 3.55850
3.55850
3.55850
3.55850
3.55850
Name Fit Est Act Err Status Mapping
4OAS 13.360 3.1000 0.1 31 active [33 * 28 3 24 ]
4QOC_35T_C_201 16.390 0.0029000 0.1 -34 active [30 35 26 3 22 ]
5LN2 13.890 0.91000 0.13 7 active [25 3 40 15 34 ]
4erf 12.950 7.9000 1.1 7.2000 moderately active [23 * 30 3 26 ]
4ZTI 13.640 1.6000 1.6 1 moderately active [* 33 20 31 1 ]
4OCC 13.580 1.9000 2 -1.1000 moderately active [30 * 25 3 21 ]
Molecule1 12.080 59 2 29 moderately active [23 * 30 29 1 ]
Molecule2 12.510 22 2 11 moderately active [43 45 * 2 15 ]
Molecule3 12.560 20 4 4.9000 moderately active [* 24 29 31 15 ]
4LWV 13.320 3.4000 7 -2.1000 moderately active [41 16 26 30 19 ]
4OQ3 11.790 120 8 15 moderately active [* 20 1 30 2 ]
Molecule4 12.680 15 16 -1.1000 moderately active [* 24 29 31 15 ]
4DIJ 11.260 390 30 13 moderately active [15 20 3 * 24 ]
Molecule5 12.940 8.2000 39 -4.8000 moderately active [26 * 29 34 15 ]
1t4e 11.850 100 80 1.3000 moderately active [* 18 1 29 2 ]
Molecule6 12.640 16 81 -4.9000 moderately active [* 24 29 31 15 ]
4HGF 11.900 90 90 1 moderately active [* 29 38 17 34 ]
Molecule7 12.010 69 140 -2 moderately active [26 * 27 34 1 ]
1TTV 11.820 110 160 -1.5000 moderately active [* 12 19 24 13 ]
Molecule8 11.380 300 210 1.4000 moderately active [* 26 28 32 15 ]
Molecule9 11.460 250 230 1.1000 moderately active [* 24 26 31 15 ]
Molecule10 11.880 93 560 -6 inactive [* 21 27 28 12 ]
Molecule11 11.360 310 820 -2.7000 inactive [20 21 27 33 12 ]
Molecule12 11.570 190 1100 -5.6000 inactive [* 21 27 28 12 ]
3JZK 10.540 2100 1200 1.7000 inactive [* * 4 22 1 ]
Molecule13 11.140 510 2100 -4 inactive [* 21 26 25 12 ]
4LWT 11.120 540 3900 -7.2000 inactive [27 * 25 11 1 ]
Molecule14 10.300 3600 5500 -1.5000 inactive [31 * 26 25 * ]
Molecule15 10.580 1900 18000 -9.7000 inactive [* * 26 28 1 ]
Molecule16 10.120 5400 36000 -6.7000 inactive [* * 26 25 1 ]
Hypothesis 3
Results
Maximum Fit 13.6274
Total Cost 428.167
RMS 4.71672
Correlation 0.833579
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC		 2.72549
2.72549
2.72549
2.72549
2.72549
Name Fit Est Act Err Status Mapping
4OAS 10.760 1.7000 0.1 17 active [14 4 21 * 28 ]
4QOC_35T_C_201 13.590 0.0025000 0.1 -40 active [13 5 39 35 26 ]
5LN2 10.180 6.4000 0.13 49 active [* 15 7 6 40 ]
4erf 10.520 2.9000 1.1 2.6000 moderately active [14 5 21 * 30 ]
4ZTI 10.070 8.2000 1.6 5.1000 moderately active [* 20 9 3 18 ]
4OCC 10.210 5.9000 2 3 moderately active [13 5 33 * 25 ]
Molecule1 9.5800 25 2 13 moderately active [23 30 29 32 * ]
Molecule2 10.280 5.1000 2 2.5000 moderately active [* 1 39 45 29 ]
Molecule3 9.9300 11 4 2.8000 moderately active [* 36 21 24 30 ]
4LWV 9.7900 16 7 2.2000 moderately active [* 11 22 30 16 ]
4OQ3 8.9100 120 8 15 moderately active [23 20 8 * 1 ]
Molecule4 9.9400 11 16 -1.4000 moderately active [* 36 21 24 30 ]
4DIJ 8.8300 140 30 4.8000 moderately active [31 20 1 3 * ]
Molecule5 10.270 5.1000 39 -7.6000 moderately active [* 27 35 40 21 ]
1t4e 8.1400 700 80 8.7000 moderately active [* 19 3 * 31 ]
Molecule6 9.9700 10 81 -7.8000 moderately active [* 32 21 24 30 ]
4HGF 10.040 8.7000 90 -10 moderately active [* 14 28 38 8 ]
Molecule7 8.6500 210 140 1.6000 moderately active [25 27 29 33 * ]
1TTV 8.8000 150 160 -1 moderately active [* 9 27 31 15 ]
Molecule8 8.7100 190 210 -1.1000 moderately active [24 1 32 * 28 ]
Molecule9 8.1400 700 230 3.1000 moderately active [* 24 26 * 30 ]
Molecule10 8.1600 670 560 1.2000 inactive [* 21 24 * 18 ]
Molecule11 8.5500 270 820 -3 inactive [29 2 33 * 27 ]
Molecule12 9.1100 75 1100 -14 inactive [* 27 24 21 28 ]
3JZK 7.8700 1300 1200 1 inactive [* 22 7 * 12 ]
Molecule13 8.1400 700 2100 -2.9000 inactive [* 26 21 * 25 ]
4LWT 8.1600 660 3900 -5.9000 inactive [* 22 25 * 17 ]
Molecule14 7.8500 1300 5500 -4.1000 inactive [14 * 26 25 * ]
Molecule15 8.1800 640 18000 -28 inactive [* 27 3 25 * ]
Molecule16 7.2400 5500 36000 -6.6000 inactive [13 21 26 * * ]
Hypothesis 4
Results
Maximum Fit 14.4366
Total Cost 435.033
RMS 4.75498
Correlation 0.830607
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC		 2.88732
2.88732
2.88732
2.88732
2.88732
Name Fit Est Act Err Status Mapping
4OAS 11.220 1.3000 0.1 13 active [14 4 21 * 28 ]
4QOC_35T_C_201 13.630 0.0049000 0.1 -21 active [13 5 37 35 26 ]
5LN2 10.530 6.2000 0.13 48 active [* 15 7 6 40 ]
4erf 11.320 1 1.1 -1.1000 moderately active [14 4 21 * 30 ]
4ZTI 10.470 7 1.6 4.4000 moderately active [* 20 9 3 16 ]
4OCC 11.150 1.5000 2 -1.3000 moderately active [14 5 33 * 25 ]
Molecule1 9.6900 42 2 21 moderately active [23 1 29 * 32 ]
Molecule2 10.550 5.9000 2 2.9000 moderately active [* 30 21 45 24 ]
Molecule3 10.040 19 4 4.7000 moderately active [38 2 31 * 29 ]
4LWV 10.150 15 7 2.1000 moderately active [* 11 22 33 16 ]
4OQ3 9.2600 120 8 14 moderately active [22 20 8 * 1 ]
Molecule4 9.3500 94 16 5.9000 moderately active [* 32 21 24 31 ]
4DIJ 8.6300 490 30 16 moderately active [* 28 20 * 2 ]
Molecule5 10.290 11 39 -3.6000 moderately active [26 2 34 * 29 ]
1t4e 8.6000 520 80 6.5000 moderately active [* 19 3 * 31 ]
Molecule6 9.9300 25 81 -3.3000 moderately active [* 1 31 39 29 ]
4HGF 10.570 5.7000 90 -16 moderately active [6 14 28 * 39 ]
Molecule7 9.2800 110 140 -1.3000 moderately active [25 27 34 * 29 ]
1TTV 9.8700 28 160 -5.7000 moderately active [* 19 27 31 10 ]
Molecule8 8.9300 250 210 1.2000 moderately active [24 1 33 * 28 ]
Molecule9 8.6500 470 230 2.1000 moderately active [* 1 30 * 26 ]
Molecule10 8.6400 480 560 -1.2000 inactive [* 2 28 * 27 ]
Molecule11 9.2300 120 820 -6.6000 inactive [29 2 33 * 27 ]
Molecule12 9.2300 120 1100 -8.6000 inactive [* 27 24 21 28 ]
3JZK 8.3400 950 1200 -1.3000 inactive [* 22 7 * 12 ]
Molecule13 8.5200 640 2100 -3.2000 inactive [* 26 21 * 25 ]
4LWT 8.6100 510 3900 -7.6000 inactive [* 11 22 * 9 ]
Molecule14 8.1500 1500 5500 -3.7000 inactive [31 26 25 * * ]
Molecule15 8.6000 530 18000 -34 inactive [* 32 21 * 3 ]
Molecule16 7.2700 11000 36000 -3.2000 inactive [14 26 25 * * ]
Hypothesis 5
Results
Maximum Fit 17.2322
Total Cost 436.479
RMS 4.71479
Correlation 0.833846
Description
Features Weights
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC		 3.44645
3.44645
3.44645
3.44645
3.44645
Name Fit Est Act Err Status Mapping
4OAS 13.450 12 0.1 120 active [* 5 28 21 3 ]
4QOC_35T_C_201 15 0.33000 0.1 3.3000 active [34 5 26 39 3 ]
5LN2 15.040 0.30000 0.13 2.3000 active [6 19 40 7 15 ]
4erf 13.410 13 1.1 12 moderately active [* 5 30 21 3 ]
4ZTI 13.520 9.8000 1.6 6.1000 moderately active [16 3 * 20 31 ]
4OCC 13.330 15 2 7.7000 moderately active [* 5 25 33 3 ]
Molecule1 13.510 10 2 5 moderately active [* 2 32 29 30 ]
Molecule2 14.720 0.63000 2 -3.2000 moderately active [45 2 29 39 24 ]
Molecule3 13.110 26 4 6.4000 moderately active [* 1 29 31 24 ]
4LWV 13.500 10 7 1.5000 moderately active [* 33 11 4 30 ]
4OQ3 12.990 33 8 4.2000 moderately active [* 18 1 27 20 ]
Molecule4 13.230 19 16 1.2000 moderately active [* 2 29 30 24 ]
4DIJ 12.090 270 30 8.8000 moderately active [* 27 2 20 3 ]
Molecule5 13.370 14 39 -2.8000 moderately active [40 2 29 * 27 ]
1t4e 12.430 120 80 1.5000 moderately active [* 19 29 3 18 ]
Molecule6 13.220 20 81 -4.1000 moderately active [* 2 29 31 24 ]
4HGF 13.380 14 90 -6.6000 moderately active [38 * 23 17 8 ]
Molecule7 13.550 9.3000 140 -15 moderately active [* 2 29 34 27 ]
1TTV 13.350 15 160 -11 moderately active [31 9 * 27 14 ]
Molecule8 13.240 19 210 -11 moderately active [* 2 28 32 26 ]
Molecule9 11.660 720 230 3.1000 moderately active [26 24 * 31 2 ]
Molecule10 13.130 24 560 -23 inactive [* 1 27 28 21 ]
Molecule11 12.630 77 820 -11 inactive [* 2 27 33 21 ]
Molecule12 12.600 82 1100 -13 inactive [* 2 27 28 21 ]
3JZK 10.960 3600 1200 3 inactive [* 19 7 4 22 ]
Molecule13 11.200 2100 2100 -1 inactive [* 2 26 25 21 ]
4LWT 11.910 410 3900 -9.6000 inactive [* 17 22 8 11 ]
Molecule14 10.310 16000 5500 2.9000 inactive [* 3 25 * 26 ]
Molecule15 10.410 13000 18000 -1.4000 inactive [28 3 25 * 26 ]
Molecule16 10.280 17000 36000 -2.1000 inactive [* 3 21 * 26 ]
Hypothesis 6
Results
Maximum Fit 16.5457
Total Cost 439.345
RMS 4.7496
Correlation 0.831099
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
RING_AROMATIC		 3.30915
3.30915
3.30915
3.30915
3.30915
Name Fit Est Act Err Status Mapping
4OAS 12.100 3.2000 0.1 32 active [13 * 3 21 24 ]
4QOC_35T_C_201 14.530 0.012000 0.1 -8.5000 active [13 34 3 39 22 ]
5LN2 12.550 1.1000 0.13 8.7000 active [* 6 15 7 34 ]
4erf 11.940 4.5000 1.1 4.1000 moderately active [13 * 3 21 26 ]
4ZTI 11.390 16 1.6 10 moderately active [* 40 3 16 1 ]
4OCC 11.500 12 2 6.2000 moderately active [13 * 33 5 21 ]
Molecule1 11.380 16 2 8.2000 moderately active [* 25 30 28 12 ]
Molecule2 12.640 0.91000 2 -2.2000 moderately active [* 45 24 39 15 ]
Molecule3 10.800 63 4 16 moderately active [38 * 24 30 15 ]
4LWV 12.430 1.5000 7 -4.7000 moderately active [* 11 30 4 19 ]
4OQ3 9.7600 700 8 87 moderately active [* 18 30 1 * ]
Molecule4 10.940 46 16 2.9000 moderately active [* 32 24 31 15 ]
4DIJ 10.680 83 30 2.8000 moderately active [38 27 20 * 5 ]
Molecule5 12.150 2.8000 39 -14 moderately active [* 40 27 34 15 ]
1t4e 11.310 19 80 -4.1000 moderately active [11 * 1 19 26 ]
Molecule6 10.330 180 81 2.3000 moderately active [38 30 1 * 15 ]
4HGF 10.560 110 90 1.2000 moderately active [* 14 38 17 25 ]
Molecule7 11.030 37 140 -3.7000 moderately active [26 * 27 33 15 ]
1TTV 11.460 14 160 -12 moderately active [* 24 19 27 6 ]
Molecule8 10.330 190 210 -1.1000 moderately active [* 12 26 32 15 ]
Molecule9 9.8000 630 230 2.8000 moderately active [* * 24 31 15 ]
Molecule10 10.010 390 560 -1.4000 inactive [* 24 21 29 12 ]
Molecule11 10.350 180 820 -4.6000 inactive [30 * 21 35 12 ]
Molecule12 10.190 260 1100 -4.2000 inactive [* 24 21 29 12 ]
3JZK 9.7700 670 1200 -1.8000 inactive [* 4 22 7 * ]
Molecule13 9.7700 670 2100 -3.1000 inactive [* 21 25 * 12 ]
4LWT 9.4100 1500 3900 -2.5000 inactive [* * 11 22 1 ]
Molecule14 9.7200 760 5500 -7.2000 inactive [31 * * 21 1 ]
Molecule15 9.8500 560 18000 -33 inactive [* 26 32 21 * ]
Molecule16 8.3600 17000 36000 -2.1000 inactive [14 * * 26 16 ]
Hypothesis 7
Results
Maximum Fit 16.5052
Total Cost 448.054
RMS 4.81113
Correlation 0.826229
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
RING_AROMATIC		 3.30104
3.30104
3.30104
3.30104
3.30104
Name Fit Est Act Err Status Mapping
4OAS 12.450 2.5000 0.1 25 active [13 21 3 5 24 ]
4QOC_35T_C_201 14.360 0.031000 0.1 -3.2000 active [14 3 34 39 22 ]
5LN2 12.520 2.2000 0.13 17 active [* 15 6 7 34 ]
4erf 12.320 3.4000 1.1 3.1000 moderately active [13 3 * 21 26 ]
4ZTI 11.360 31 1.6 19 moderately active [* 3 40 16 1 ]
4OCC 11.850 10 2 5 moderately active [13 3 25 33 * ]
Molecule1 12.120 5.4000 2 2.7000 moderately active [23 30 * 29 12 ]
Molecule2 12.610 1.7000 2 -1.2000 moderately active [* 24 45 39 15 ]
Molecule3 11.750 13 4 3.2000 moderately active [38 24 31 * 15 ]
4LWV 12.400 2.8000 7 -2.5000 moderately active [* 30 11 4 19 ]
4OQ3 11.490 23 8 2.9000 moderately active [22 20 * 28 2 ]
Molecule4 10.910 88 16 5.5000 moderately active [* 24 32 31 15 ]
4DIJ 10.150 500 30 17 moderately active [38 3 * 20 5 ]
Molecule5 12.120 5.3000 39 -7.3000 moderately active [* 27 40 34 15 ]
1t4e 11.020 68 80 -1.2000 moderately active [11 1 * 19 26 ]
Molecule6 10.110 560 81 6.9000 moderately active [23 24 39 36 * ]
4HGF 10.530 210 90 2.3000 moderately active [* 38 14 17 25 ]
Molecule7 11.510 22 140 -6.2000 moderately active [26 27 * 34 15 ]
1TTV 11.430 26 160 -6.1000 moderately active [* 19 24 27 6 ]
Molecule8 11.990 7.3000 210 -29 moderately active [24 26 * 33 15 ]
Molecule9 9.7700 1200 230 5.2000 moderately active [* 24 * 31 15 ]
Molecule10 9.9900 730 560 1.3000 inactive [* 21 24 29 12 ]
Molecule11 12.020 6.8000 820 -120 inactive [30 1 * 33 12 ]
Molecule12 10.170 480 1100 -2.2000 inactive [* 21 24 29 12 ]
3JZK 9.7500 1300 1200 1 inactive [* 22 4 7 * ]
Molecule13 9.7500 1300 2100 -1.6000 inactive [* 25 21 * 12 ]
4LWT 9.6300 1600 3900 -2.4000 inactive [27 * 11 9 * ]
Molecule14 9.6200 1700 5500 -3.2000 inactive [29 * 25 * 1 ]
Molecule15 9.8300 1100 18000 -17 inactive [* 32 26 21 * ]
Molecule16 9.0900 5700 36000 -6.4000 inactive [14 26 * 25 * ]
Hypothesis 8
Results
Maximum Fit 13.1625
Total Cost 460.114
RMS 4.94201
Correlation 0.815472
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC		 2.63249
2.63249
2.63249
2.63249
2.63249
Name Fit Est Act Err Status Mapping
4OAS 12.620 0.20000 0.1 2 active [14 4 21 28 3 ]
4QOC_35T_C_201 13.160 0.056000 0.1 -1.8000 active [14 5 39 26 3 ]
5LN2 10.140 60 0.13 460 active [* 19 7 40 15 ]
4erf 13 0.081000 1.1 -14 moderately active [13 5 21 30 3 ]
4ZTI 11.060 7.1000 1.6 4.4000 moderately active [30 1 11 31 20 ]
4OCC 11.040 7.5000 2 3.8000 moderately active [14 5 33 25 3 ]
Molecule1 10.450 29 2 14 moderately active [* 2 28 32 30 ]
Molecule2 10.690 17 2 8.3000 moderately active [37 6 45 39 24 ]
Molecule3 10.460 28 4 7.1000 moderately active [* 1 31 29 24 ]
4LWV 11.090 6.7000 7 -1 moderately active [32 22 11 16 26 ]
4OQ3 10.320 39 8 4.9000 moderately active [* 18 27 1 20 ]
Molecule4 10.450 29 16 1.8000 moderately active [* 2 31 29 24 ]
4DIJ 10.030 76 30 2.5000 moderately active [* 27 20 2 3 ]
Molecule5 10.490 26 39 -1.5000 moderately active [26 6 21 34 27 ]
1t4e 10.090 66 80 -1.2000 moderately active [* 19 3 31 18 ]
Molecule6 10.510 25 81 -3.2000 moderately active [* 2 31 29 24 ]
4HGF 10.240 47 90 -1.9000 moderately active [6 37 17 14 38 ]
Molecule7 9.8900 110 140 -1.3000 moderately active [* 1 34 12 27 ]
1TTV 9.5100 250 160 1.6000 moderately active [* 10 27 24 12 ]
Molecule8 10.430 31 210 -6.9000 moderately active [* 2 32 28 26 ]
Molecule9 8.7300 1500 230 6.6000 moderately active [* 1 31 20 24 ]
Molecule10 9.6200 200 560 -2.9000 inactive [* 2 28 24 21 ]
Molecule11 10.300 41 820 -20 inactive [* 2 33 27 21 ]
Molecule12 9.3300 380 1100 -2.8000 inactive [* 1 28 24 21 ]
3JZK 9.1800 540 1200 -2.3000 inactive [* 19 4 7 22 ]
Molecule13 9.5600 230 2100 -9.2000 inactive [* 2 25 26 21 ]
4LWT 8.4000 3300 3900 -1.2000 inactive [* 17 22 25 11 ]
Molecule14 7.9800 8600 5500 1.6000 inactive [24 2 25 * 26 ]
Molecule15 9.7900 130 18000 -140 inactive [* 21 26 27 25 ]
Molecule16 7.8600 11000 36000 -3.3000 inactive [* 21 26 * 25 ]
Hypothesis 9
Results
Maximum Fit 16.4833
Total Cost 464.998
RMS 4.82196
Correlation 0.825712
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC		 4.12084
4.12084
4.12084
4.12084
Name Fit Est Act Err Status Mapping
4OAS 14.610 1.7000 0.1 17 active [14 26 5 21 ]
4QOC_35T_C_201 14.690 1.5000 0.1 15 active [14 39 25 35 ]
5LN2 15.300 0.36000 0.13 2.7000 active [28 6 3 36 ]
4erf 14.700 1.4000 1.1 1.3000 moderately active [14 29 3 21 ]
4ZTI 14.580 1.9000 1.6 1.2000 moderately active [30 33 40 1 ]
4OCC 14.900 0.89000 2 -2.3000 moderately active [14 24 33 3 ]
Molecule1 13.380 30 2 15 moderately active [23 18 29 2 ]
Molecule2 12.890 92 2 46 moderately active [23 39 45 21 ]
Molecule3 14.060 6.1000 4 1.5000 moderately active [23 24 32 29 ]
4LWV 15.090 0.58000 7 -12 moderately active [32 4 11 26 ]
4OQ3 15.090 0.58000 8 -14 moderately active [23 7 30 20 ]
Molecule4 12.300 360 16 22 moderately active [* 31 21 32 ]
4DIJ 13.050 63 30 2.1000 moderately active [31 1 3 20 ]
Molecule5 14.250 4 39 -9.7000 moderately active [26 40 34 27 ]
1t4e 12.060 620 80 7.8000 moderately active [* 31 2 18 ]
Molecule6 12.290 360 81 4.5000 moderately active [* 21 30 24 ]
4HGF 12.260 390 90 4.4000 moderately active [* 14 17 36 ]
Molecule7 13.550 20 140 -6.9000 moderately active [25 21 33 27 ]
1TTV 12.310 350 160 2.2000 moderately active [* 9 16 27 ]
Molecule8 12.290 370 210 1.7000 moderately active [* 33 12 28 ]
Molecule9 12.190 460 230 2 moderately active [* 21 31 24 ]
Molecule10 12.350 320 560 -1.8000 inactive [* 28 24 27 ]
Molecule11 12.320 340 820 -2.4000 inactive [* 18 2 33 ]
Molecule12 12.360 310 1100 -3.4000 inactive [* 28 24 27 ]
3JZK 12.060 620 1200 -2 inactive [* 29 4 22 ]
Molecule13 11.940 820 2100 -2.5000 inactive [* 17 1 25 ]
4LWT 12.160 490 3900 -7.9000 inactive [* 8 22 11 ]
Molecule14 11.910 870 5500 -6.3000 inactive [31 3 21 * ]
Molecule15 12.250 400 18000 -46 inactive [* 22 27 26 ]
Molecule16 11.440 2600 36000 -14 inactive [14 26 * 21 ]
Hypothesis 10
Results
Maximum Fit 13.2912
Total Cost 468.714
RMS 4.99846
Correlation 0.81074
Description
Features Weights
HBA
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC
HYDROPHOBIC		 2.65824
2.65824
2.65824
2.65824
2.65824
Name Fit Est Act Err Status Mapping
4OAS 13.010 0.10000 0.1 1 active [17 3 21 28 5 ]
4QOC_35T_C_201 12.910 0.13000 0.1 1.3000 active [17 3 39 26 5 ]
5LN2 10.330 50 0.13 390 active [* 15 7 40 19 ]
4erf 12.710 0.21000 1.1 -5.3000 moderately active [17 3 21 30 5 ]
4ZTI 11.220 6.5000 1.6 4.1000 moderately active [30 11 16 20 3 ]
4OCC 12.900 0.14000 2 -15 moderately active [16 3 33 25 5 ]
Molecule1 10.530 32 2 16 moderately active [* 30 29 32 2 ]
Molecule2 10.400 42 2 21 moderately active [* 24 39 29 2 ]
Molecule3 10.430 40 4 10 moderately active [* 24 31 29 1 ]
4LWV 10.370 46 7 6.6000 moderately active [* 30 4 11 33 ]
4OQ3 11.190 6.9000 8 -1.2000 moderately active [23 30 18 1 28 ]
Molecule4 10.410 42 16 2.6000 moderately active [* 24 30 29 2 ]
4DIJ 9.7200 200 30 6.8000 moderately active [* 3 20 2 27 ]
Molecule5 10.370 46 39 1.2000 moderately active [* 27 34 29 1 ]
1t4e 9.8000 170 80 2.1000 moderately active [* 18 3 31 19 ]
Molecule6 10.410 42 81 -1.9000 moderately active [* 24 31 29 2 ]
4HGF 9.9200 130 90 1.4000 moderately active [6 38 8 14 39 ]
Molecule7 10.530 32 140 -4.3000 moderately active [* 27 34 29 2 ]
1TTV 9.7100 210 160 1.3000 moderately active [* 12 27 24 10 ]
Molecule8 10.420 41 210 -5.2000 moderately active [* 26 32 28 2 ]
Molecule9 8.7100 2100 230 9.1000 moderately active [* 24 31 26 2 ]
Molecule10 10.360 47 560 -12 inactive [* 21 28 27 1 ]
Molecule11 9.8600 150 820 -5.5000 inactive [* 21 33 27 2 ]
Molecule12 10.040 99 1100 -11 inactive [* 21 28 27 2 ]
3JZK 9.1900 690 1200 -1.8000 inactive [* 22 4 7 19 ]
Molecule13 9.1700 720 2100 -2.9000 inactive [* 21 26 25 1 ]
4LWT 9.0700 920 3900 -4.3000 inactive [* 11 9 22 17 ]
Molecule14 8.9500 1200 5500 -4.5000 inactive [31 25 * 26 22 ]
Molecule15 9.2100 660 18000 -28 inactive [13 26 * 25 3 ]
Molecule16 8.1600 7400 36000 -4.9000 inactive [14 26 * 25 3 ]