Benchmarking Datasets
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3 items
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smiles
string | label
int64 |
|---|---|
C1CSCN(C1=O)CCCNC2=C3C=CC(=CC3=NC=C2)Cl
| 0 |
CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2N=CC3=C(C=CC4=CC=CC=C43)O
| 0 |
C1=CC=C(C(=C1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3)Br
| 0 |
C[C@@]1(CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2(C1)O)(C)C)O)C)C=C
| 0 |
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC(=O)C6=CC=C(C=C6)C=C
| 0 |
CCN(CC)CCCCSC1=C2C=CC(=CC2=NC=C1)Cl
| 0 |
C[C@H]1CCC[C@H]([C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O)O
| 0 |
C1CC2=C(C3=C(C=C2O)O[C@]4([C@]3(C(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O)O[C@@H]1C7=CC=C(C=C7)O
| 0 |
CC(C)(C)OC(=O)N[C@@H](C1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3
| 0 |
CC(C)N1C2=CC=CC=C2C(=C1/C=C/C(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]
| 0 |
C[C@H]1[C@H](C2=C(CO1)C(=C3C(=C2)C(=C(C=C3OC)O)C4=C5[C@@H]([C@@H](OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)O)O)O
| 0 |
C1[C@@H](O[C@@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=CC(=C4)N.Cl
| 0 |
C1CN=C(N1)NC2=CC=C(C=C2)C(=O)C3=CC=CC=C3.Cl
| 0 |
CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC(=CC=C2)C(F)(F)F
| 0 |
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
| 0 |
C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N
| 0 |
CC1(CCC2=C(O1)C=CC(=C2OC)[C@@]3(COC4=C(C3=O)C(=CC5=C4CCC(O5)(C)C)O)O)C
| 0 |
C1CSC(=O)N1CC2=CC=C(C=C2)OC3=CC=CC=C3
| 0 |
C1CCN(CC1)CCCCN(CC#N)C(=O)OCC2=CC=CC=C2
| 0 |
CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3
| 0 |
C1CCN(CC1)C23CC(C(C(C2)C4=CC=CC=C4)C(=O)C3)C5=CC=CC=C5
| 0 |
C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
| 0 |
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2[C@@H](C4=CC5=C(C=C34)OCO5)O)O
| 0 |
CC1(CCC2=C(O1)C3=CC=CC=C3C4=NC5=CC=CC=C5N=C24)C
| 0 |
C1CS(=O)(=O)C(=O)N1CC2=CC=CC=C2
| 0 |
CC1=NC=CN1CCOC2=C(C=C(C=C2)/C=C\3/C(=O)/C(=C/C4=CC(=C(C=C4)OCCN5C(=NC=C5)C)OC)/CC3)OC
| 0 |
C1=CC=C2C(=C1)C(=CC=N2)/C=C/C(=O)C3=CC=C(C=C3)O
| 0 |
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C(=C2)CC(C(=C)C)O)O)O)O)C
| 0 |
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)F)F)OC
| 0 |
C1CCC(C1)N2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)OC5=CC=CC=C5
| 0 |
C=CCOC[C@@H]1CC2=C([C@@H]3N1C(=O)CCC3)N(C4=CC=CC=C24)CC5=CC=CC=C5
| 0 |
CCC1=CC(=O)N(C(=N1)SC(C)C(=O)NC2=CC=C(C=C2)F)C
| 0 |
CC(=O)NC1=CC(=C(C=C1)O)C(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F
| 0 |
COC1=C(C(=O)C1=O)N(CCC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
| 0 |
COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-])OC)OC
| 0 |
CCOC1=C(C=CC(=C1)C=C2C(=O)OC(OC2=O)(C)C)O
| 0 |
COC1=CC=C(C=C1)CCC(CN2C=CN=C2)O.Cl
| 0 |
C1CN(CCN1CCN2C3C4C5CC6C4C2(C7C6C5C73)O)CC8=CC=CC=C8
| 0 |
C1=CC=C2C(=C1)C=CC(=N2)/C=C/C=O
| 0 |
CC(C)C1=NC=C(N1)CCN
| 0 |
CC(C)C[C@H](C(=O)N1CC(=O)N(C1(C)C)CCCC(C)NC2=C3C(=CC(=C2)OC)C=CC=N3)N
| 0 |
CN1/C(=C\C2=CC=CC=C2)/C(=O)N/C(=C\C3=CC=CC=C3)/C1=O
| 0 |
CC1=C(C=C(C=C1)N=C2C(=C(CS2)O)C(=O)NC3CC3)C
| 0 |
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)NC2=[N+](C3=CC(=C(C=C3[N+](=C2C#N)[O-])Cl)Cl)[O-]
| 0 |
CC1=CC(=C2C(=NC(=NC2=C1)NC3=NC(=CC(=N3)C)C)C)C
| 0 |
CC(C)(C)C1=NN(C(=C1)C(=O)NC2=CC=CC(=C2)CN)CC3=CC=CC=C3
| 0 |
C1=CC=C(C=C1)C[C@@H](/C=C/S(=O)(=O)C2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)OCC4=CC=CC=C4
| 0 |
CN1C2=C(C=CC(=C2)OC)C=C3C1=NC4=CC=CC=C43
| 0 |
C1=CC=C(C=C1)/C=C/[C@@H]2[C@@H](C(=O)N2C3=CC=CC=C3)N4C=C(N=N4)C5=CC=CC=C5
| 0 |
COC1=CC2=C(C(=C1)OC)C(=O)/C(=C/C3=C(C=C(C=C3OC)OC)OC)/N2
| 0 |
C[C@H](C[C@H]([C@@H](C(=C)C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H]([C@]4(C)CO)O)O)C)C)C
| 0 |
C1CCC(CC1)C[C@@H]2[C@H]3[C@H](O3)COO2
| 0 |
COC1=C(C=C(C=N1)C2=C(N=CC(=C2)C3=CC=C(C=C3)S(=O)(=O)C)N)Cl
| 0 |
C1[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2C3=C(S1)C=CC4=CC=CC=C43)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
| 0 |
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
| 0 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=C(N=N3)COC4=C(C=C(C=C4)/C=C/C(=O)C)OC
| 0 |
CCOP(=O)(NC(C)C)OC1=CC2=CC=CC=C2C=C1
| 0 |
C1=CC2=C(C=CN=C2C=C1Cl)NC(=S)NCCN
| 0 |
COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)Br)OC)OC
| 0 |
CC1=NC(=NC2=CC=CC=C12)N=C(N)N
| 0 |
CC(CCCN1CCCC1)NC2=C3C=CC(=CC3=NC=C2)Cl
| 0 |
CCOC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F
| 0 |
COC1=C(C=C(C=C1)C(N)P(=O)(O)O)O
| 0 |
C1[C@H]([C@H](N(CO1)CC2=CC=CC=C2)C3=CC=CC=C3Br)OCC4=CC=CC=C4
| 0 |
C1CC1CNCC(COCC2=CC=CC=C2)O
| 0 |
CCC1=CC=C(C=C1)/C=C\2/C(=O)C3=C(N2)C=C(C=C3OC)OC
| 0 |
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=C(C=C(C=C2)F)F)OCC#C
| 0 |
C1=CC=C(C=C1)CC[C@@H](/C=C/S(=O)(=O)C2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)OCC4=CC=CC=C4
| 0 |
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC(=O)C6=CC=C(C=C6)Br
| 0 |
C[C@]1(C[C@@H](C2=C(C1)C(=O)C3=C(C(=CC(=C3C2=O)O)NCCC4=CC=C(C=C4)O)O)O)O
| 0 |
CC(C)N=C(N)/N=C(\N)/NC1=CC(=C(C=C1)Cl)Cl
| 0 |
CC1=C2C(=NC3=CC=CC=C13)C4=CC=CC=C4N2
| 0 |
CCOP(=O)(NC(C)C)OC1=C(C=C(C=C1)C)Cl
| 0 |
C/C/1=C\C[C@@]2(CC(=O)C(=C(C)C)[C@H]2CC[C@]3([C@@H](O3)CC1)C)C
| 0 |
C1=CC=C(C=C1)C(=O)N2C=C(C3=C2C=CC(=C3)Br)C4=NC(=NC=C4)N
| 0 |
C1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C(Cl)(Cl)Cl
| 0 |
CCCC[C@H](C)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H]([C@@H](C)CC)C(=O)O
| 0 |
C1C(C(OC1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)F
| 0 |
C1=CC=C2C(=C1)/C(=C\C3=CC=C(C=C3)C(F)(F)F)/C(=O)N2
| 0 |
C1=CC=C2C=C(C=CC2=C1)/C=C/C(=O)C3=C(C=C(C=C3)O)O
| 0 |
C1=CC2=C(C=CN=C2C=C1Cl)NCCN3C(=CN=N3)CN4C5=C(C=C(C=C5)Cl)C(=O)C4=O
| 0 |
C1=CC=C(C=C1)C(C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)N4C=CN=C4
| 0 |
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)F
| 0 |
CCCC1=CC=C(C=C1)NCC2=CC=C(C=C2)C3OOC(OO3)C4=CC=C(C=C4)C
| 0 |
COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/C2=CC3=CC=CC=C3N=C2
| 0 |
CC1(C=CC2=C(O1)C=CC3=C(C(=CC(=C32)OC)C(=O)O)O)C
| 0 |
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C
| 0 |
CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C
| 0 |
CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OCCCCCC3=CC=C(C=C3)C(F)(F)F
| 0 |
CN1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)NS(=O)(=O)C)C(=O)C4=CC=CC=C4
| 0 |
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
| 0 |
CCCCCCSS(=O)CCCCCC
| 0 |
C1COCCN1C2=CN=C3C=CC(=CC3=N2)C4=CC(=CC=C4)S(=O)(=O)N
| 0 |
CCCCCC[C@H]1[C@@H]2C[C@H]3[C@H](C=C([C@H]4[C@@H]3[C@@H]2[C@@H]1C=C4)C(=O)O)O
| 0 |
C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
| 0 |
C1=CC=C(C=C1)C[C@H](C(=O)NC2=NC=CS2)N
| 0 |
C/C/1=C\C[C@@]2(CC(=O)C(=C(C)C)[C@H]2CC[C@]3([C@@H](O3)[C@H](C1)OC(=O)C)C)C
| 0 |
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCC(CCN4C=CC(=O)NC4=O)CO
| 0 |
C1=CC=C2C(=C1)C=C(C=N2)/C=C/C(=O)C3=C(C=C(C=C3)Cl)Cl
| 0 |
CC1=CC(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)C
| 0 |
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Antimalarial Classification
Binary classification dataset of small molecules represented as SMILES for predicting antimalarial activity.
Source
Data fields
smiles(string): Canonical, isomeric SMILES. Unmodified from the source.label(int): Binary activity label, {0: Inactive, 1: Active}.
Citation
Mswahili, M.E.; Ndomba, G.E.; Jo, K.; Jeong, Y.-S. Graph Neural Network and BERT Model for Antimalarial Drug Predictions Using Plasmodium Potential Targets. Applied Sciences, 2024, 14(4), 1472. https://doi.org/10.3390/app14041472
Please cite the authors above if you use this dataset.
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Size of downloaded dataset files:
73.6 kB
Size of the auto-converted Parquet files:
73.6 kB
Number of rows:
4,794