From 78da11d2573cc7b36bcc759190a7195268d2531b Mon Sep 17 00:00:00 2001 From: Mykola Galushka Date: Tue, 10 Sep 2019 16:16:28 +0100 Subject: [PATCH 1/2] Predictions provided by AUROMIND. --- Submitted Models/auromind.csv | 34 ++++++++++++++++++++++++++++++++++ 1 file changed, 34 insertions(+) create mode 100644 Submitted Models/auromind.csv diff --git a/Submitted Models/auromind.csv b/Submitted Models/auromind.csv new file mode 100644 index 0000000..907931f --- /dev/null +++ b/Submitted Models/auromind.csv @@ -0,0 +1,34 @@ +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCCC4567[BH]89%10[BH]%11%124[BH]8%13%14[BH]%11%15%16[CH]%13%17%18[BH]%149%19[BH]%105%20[BH]%21%226[BH]%17%15([BH]%22%12%167)[BH]%18%19%20%21)N32,>2.5 +FC(F)C1(C2)CC2(COC3=CN=CC4=NN=C(C5=CC=C(OC(F)F)C=C5)N43)C1,>2.5 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(F)C=CC=C4)N32,0.434 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(F)C=C(F)C=C4F)N32,0.267 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(F)C=C(F)C(F)=C4)N32,0.302 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=CC(C(F)(F)F)=CC=C4)N32,0.234 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(OC)C=CC=C4)N32,0.571 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=CC(OC)=CC=C4)N32,0.474 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=CC=C(OC)C=C4)N32,>2.5 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C(OCC(CO)C4=CC=CC=C4)=NC=CN32,>2.5 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C(OCC(CO)C4=CC(F)=C(F)C=C4F)=NC=CN32,>2.5 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(C(O)=O)C4=C(F)C=C(F)C=C4F)N32,>2.5 +FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(C(O)=O)C4=CC=C(OC)C=C4)N32,0.472 +OCC(C1=CC=CC=C1)(O)COC2=CN=CC(N23)=NN=C3C4=CC=C(OC(F)F)C=C4,>2.5 +CC1=CC=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C=C1,0.97 +COC1=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C=CC=C1,>2.5 +C1(CCOC2=CN=CC(N23)=NN=C3C4=CC5=C(OCC5)C=C4)=CC=CC=C1,>2.5 +C1(CCOC2=NC=CN3C2=NN=C3C4=CC5=C(OCC5)C=C4)=CC=CC=C1,0.82 +CCOC1=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C=CC=C1,0.397 +CCOC1=C(C2=NN=C3C(OCCC4=CC=CC=C4)=NC=CN32)C=CC=C1,0.572 +COC1=C(OC)C=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C=C1OC,1.033 +COC1=C(OC)C=C(C2=NN=C3C(OCCC4=CC=CC=C4)=NC=CN32)C=C1OC,0.923 +FC(OC1=CC=C(C2=NN=C3C=NC=C(N32)OCC4(C5=CC=CC=C5)COC(C)(OC4)C)C=C1)F,0.491 +FC1=C(C=C(C=C1)CCOC2=CN=CC3=NN=C(C4=C5C(OCO5)=CC=C4)N32)F,0.603 +C1(CCOC2=CN=CC3=NN=C(C4=C5C(OCO5)=CC=C4)N32)=CC=CC=C1,0.941 +COC1=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C(OC)=CC=C1,0.548 +COC1=C(C2=NN=C3C(O)=NC=CN32)C(OC)=CC=C1,0.438 +COC1=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C(OC)=CC(OC)=C1,0.982 +O=[N+](C1=C(C2=NN=C3C=NC=C(N32)OCCC4=CC=CC=C4)C=CC=C1)[O-],1.124 +CC(C)(C)C(C=C1)=CC=C1C2=NN=C(N32)C=NC=C3OCCC4=CC=CC=C4,>2.5 +CC(C)(C)C1=CC(C2=NN=C(N32)C=NC=C3OCCC4=CC=CC=C4)=CC(C(C)(C)C)=C1,>2.5 +C12=NN=C(C3=C4C=CC=CC4=CC5=C3C=CC=C5)N1C=CN=C2OCCC6=CC=CC=C6,>2.5 +C12=NN=C(C3=C4C=CC=CC4=CC5=C3C=CC=C5)N1C(OCCC6=CC=CC=C6)=CN=C2,>2.5 +COC1=C(C2=NN=C3C(O)=NC=CN32)C(OC)=CC(OC)=C1,1.24 From 95bfefabc84115c64cff99e68496434f759d955f Mon Sep 17 00:00:00 2001 From: Mykola Galushka Date: Tue, 10 Sep 2019 16:21:41 +0100 Subject: [PATCH 2/2] Set CSV file header. --- Submitted Models/auromind.csv | 1 + 1 file changed, 1 insertion(+) diff --git a/Submitted Models/auromind.csv b/Submitted Models/auromind.csv index 907931f..db027ea 100644 --- a/Submitted Models/auromind.csv +++ b/Submitted Models/auromind.csv @@ -1,3 +1,4 @@ +SMILES,Potency FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCCC4567[BH]89%10[BH]%11%124[BH]8%13%14[BH]%11%15%16[CH]%13%17%18[BH]%149%19[BH]%105%20[BH]%21%226[BH]%17%15([BH]%22%12%167)[BH]%18%19%20%21)N32,>2.5 FC(F)C1(C2)CC2(COC3=CN=CC4=NN=C(C5=CC=C(OC(F)F)C=C5)N43)C1,>2.5 FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(F)C=CC=C4)N32,0.434