Build Regression Model Results
Job Name: MRTD   Show model compounds
Model compounds
NameSMILESProperty
mrtd0001COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c3ccc(Cl)...-5.141787994
mrtd0002NCC(CC(=O)O)c1ccc(Cl)cc1-5.205873169
mrtd0003CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(Cc3c[nH]c4cccc2c34)...-7.353596274
mrtd0004CN(C)NN=C1N=CN=C1C(=O)N-4.607295812
mrtd0005CCOP(=O)(OCC)SCC[N+](C)(C)C-6.186070395
mrtd0006CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C-4.109013631
mrtd0007FC(F)(F)CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13-5.120941208
mrtd0008CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N-3.914350378
mrtd0009CCCCCCC(C)(C)c1cc(O)c2C3CC(=O)CCC3C(C)(C)Oc2c1-6.571173878
mrtd0010CN1CCN(CC1)C2=C3C=C(C)SC3=Nc4ccccc4N2-6.096816195
Regression
Tanimoto DistanceSmoothing FactorRCoverage
0.10.10.8460.018
0.10.20.8460.018
0.10.30.8460.018
0.10.40.8460.018
0.10.50.8460.018
0.10.60.8460.018
0.10.70.8460.018
0.10.80.8460.018
0.10.90.8460.018
0.11.00.8460.018
0.20.10.8690.068
0.20.20.8960.068
0.20.30.9010.068
0.20.40.9020.068
0.20.50.9030.068
0.20.60.9040.068
0.20.70.9040.068
0.20.80.9040.068
0.20.90.9040.068
0.21.00.9040.068
0.30.10.8680.206
0.30.20.8790.206
0.30.30.8790.206
0.30.40.8790.206
0.30.50.8790.206
0.30.60.8790.206
0.30.70.8790.206
0.30.80.8780.206
0.30.90.8780.206
0.31.00.8780.206
0.40.10.840.388
0.40.20.8540.388
0.40.30.8550.388
0.40.40.8550.388
0.40.50.8540.388
0.40.60.8540.388
0.40.70.8530.388
0.40.80.8530.388
0.40.90.8530.388
0.41.00.8530.388
0.50.10.8240.529
0.50.20.8430.529
0.50.30.8460.529
0.50.40.8410.529
0.50.50.8370.529
0.50.60.8340.529
0.50.70.8320.529
0.50.80.830.529
0.50.90.8290.529
0.51.00.8280.529
0.60.10.7820.67
0.60.20.7980.67
0.60.30.7950.67
0.60.40.7830.67
0.60.50.7740.67
0.60.60.7680.67
0.60.70.7640.67
0.60.80.7620.67
0.60.90.760.67
0.61.00.7590.67
0.70.10.7520.822
0.70.20.7670.822
0.70.30.7670.822
0.70.40.7570.822
0.70.50.7480.822
0.70.60.7410.822
0.70.70.7370.822
0.70.80.7340.822
0.70.90.7310.822
0.71.00.730.822
0.80.10.7110.977
0.80.20.7410.977
0.80.30.7490.977
0.80.40.7280.977
0.80.50.70.977
0.80.60.6760.977
0.80.70.6590.977
0.80.80.6450.977
0.80.90.6360.977
0.81.00.6280.977
0.90.10.7041.0
0.90.20.7431.0
0.90.30.7511.0
0.90.40.6811.0
0.90.50.5971.0
0.90.60.541.0
0.90.70.5091.0
0.90.80.491.0
0.90.90.4781.0
0.91.00.4711.0
1.00.10.7041.0
1.00.20.7431.0
1.00.30.7391.0
1.00.40.6751.0
1.00.50.6351.0
1.00.60.5951.0
1.00.70.561.0
1.00.80.5251.0
1.00.90.4891.0
1.01.00.4491.0

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