Datasets:

scikit-fingerprints
/

ASAP_OpenADMET_MDR1-MDCKII

Molecule name stringlengths 12 12	SMILES stringlengths 30 189	MDR1-MDCKII float64 0 35.7
ASAP-0032437	COC1=CC=CC(Cl)=C1NC(=O)N1CCC[C@H](C(N)=O)C1	2
ASAP-0031915	O=C(NCC(F)F)[C@H](NC1=CC2=C(C=C1Br)CNC2)C1=CC(Cl)=CC(C2CC2)=C1	0.2
ASAP-0031884	O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1NC=N2	0.5
ASAP-0031848	NC(=O)[C@H]1CCCN(C(=O)CC2=CC=CC3=C2C=CO3)C1	8.5
ASAP-0031813	CC1=CC(CC(=O)N2CCC[C@H](C(N)=O)C2)=CC=N1	0.9
ASAP-0031747	O=C(NCC(F)F)[C@H](NC1=CN=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	0.8
ASAP-0031580	COC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1	0.7
ASAP-0031651	CC1=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=CC(C(F)(F)F)=C1	0.7
ASAP-0031402	O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1OC=C2	2.1
ASAP-0031455	CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2	0.2
ASAP-0031351	CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1	2.1
ASAP-0031379	COCC1=CC(Cl)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1	1.7
ASAP-0031332	COC1=CC(C#N)=CC([C@H](NC2=CC=C3CNCC3=C2)C(=O)NCC(F)F)=C1	0.5
ASAP-0031390	O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2	0.9
ASAP-0031247	N#CC1=CC=CC(C2=NC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(F)C=C3N2)=C1	0
ASAP-0031237	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1N=C(C1=CC=C(F)C=C1)N2	0.1
ASAP-0031274	O=C(NC1=CC2=C(CNC2)C(C2=CNC(=O)C(F)=C2)=C1)C1=CC(F)=CC2=C1C=NN2	0.651
ASAP-0031265	N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2	3.9
ASAP-0031147	O=C(NC1=CC2=C(CNC2)C(C2=CCOCC2)=C1)C1=CC(F)=CC2=C1C=NN2	1.1
ASAP-0031157	CO[C@H]1C[C@H](N2N=CC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(Cl)C=C32)C1	1.6
ASAP-0031155	O=C(NC1=CC2=C(CNC2)C(C2=CCS(=O)(=O)CC2)=C1)C1=CC(F)=CC2=C1C=NN2	1.3
ASAP-0031141	COC1=CC(C2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC3=C2CNC3)=CC=N1	0.788
ASAP-0031137	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2C1CCC1	1
ASAP-0031203	CC(C)N1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(Cl)=CC2=N1	3.4
ASAP-0031031	CCCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	0.7
ASAP-0031004	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1	1.62
ASAP-0031019	O=C(NC1=CC2=C(C=C1C1CC1)CNC2)C1=CC(F)=CC2=C1C=NN2	3.41
ASAP-0031092	CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2	1.02
ASAP-0031104	O=C(NCCCF)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	0.7
ASAP-0030775	O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	1.3
ASAP-0030761	COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	1.4
ASAP-0030776	O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	1.9
ASAP-0030792	O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2	3.4
ASAP-0030826	CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2	0.432
ASAP-0030065	O=C1CC2=C(C=C(F)C=C2C(=O)NC2=CC=C3CNCC3=C2)N1	2.9
ASAP-0030071	C=CC[C@H]1NCC2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC=C21	3.86
ASAP-0030106	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1CCC2	10.7
ASAP-0030104	CN1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(F)=CC2=N1	3.4
ASAP-0030085	O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2	7.65
ASAP-0030028	O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2	4.1
ASAP-0029950	O=C1CC2=CC(C(=O)NC3=CC=C4CNCC4=C3)=CC=C2N1	0.873
ASAP-0029933	CN1C(=O)NC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21	0.805
ASAP-0029911	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1NN=C2	4.63
ASAP-0029790	CC1=C(C(=O)NC2=CC(C3=CC=CN=C3)=CC=N2)C=C(C2CC2)N1C	13.5
ASAP-0029645	N#CCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	0.5
ASAP-0029621	CNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	1.5
ASAP-0029711	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=CC=NC=C12	3.42
ASAP-0029521	CC1=C(C(=O)NC2=CC([C@H]3CCOC3)=CC=N2)C=C(C2CC2)N1C	27.2
ASAP-0029491	O=C(NCC(F)F)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	1.55
ASAP-0029497	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2	1.59
ASAP-0029303	COC1=CC=CC=C1[C@@H]1C[C@H](C)CCN1C(=O)CC1=CN=CC2=CC=CC=C12	18.7
ASAP-0029289	O=C(CC1=CN=CC2=CC=CC=C12)N1[C@H]2CC[C@H]1C1=NC=CC=C12	19.3
ASAP-0029293	O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@@H](OC2=CC=C(F)C=C2)C1	21.7
ASAP-0029276	C[C@H](F)[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12	24.6
ASAP-0029337	O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](C2=CC=CC(F)=C2)C1	22.3
ASAP-0029313	CO[C@]1(C(F)(F)F)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1	25.4
ASAP-0029315	CC(C)C1=NC([C@H]2CCCN(C(=O)CC3=CN=CC4=CC=CC=C34)C2)=NO1	22.7
ASAP-0029319	O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(N2C(=O)NC3=CC=CC=C32)CC1	4.78
ASAP-0029333	N#CC1(C2=CC=CC=C2)CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1	25.4
ASAP-0029324	O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@]2(C=CC3=CC=CC=C3O2)C1	14.8
ASAP-0029300	CN1C=C([C@H]2CCCN2C(=O)CC2=CN=CC3=CC=CC=C23)C(C(F)F)=N1	16.1
ASAP-0029271	O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CC=CCO2)C1	19.2
ASAP-0029282	CNS(=O)(=O)[C@H]1CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1	3.87
ASAP-0029335	O=C1C[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)C[C@H]2N1	0.844
ASAP-0029356	O=C(CC1=CN=CC2=CC=CC=C12)N1CCC(C[C@H]2CCCOC2)CC1	21.2
ASAP-0029363	CC[C@H]1C[C@@H](C(F)(F)F)CCN1C(=O)CC1=CN=CC2=CC=CC=C12	20
ASAP-0029343	O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2CCC(F)(F)C[C@H]2C1	24.5
ASAP-0029346	O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@]2(CCCC3=CC=CC=C32)C1	15
ASAP-0029348	CNC(=O)CC1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)CC1	2.22
ASAP-0029352	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2	0.0942
ASAP-0029353	C[C@H]1CCN(C(=O)CC2=CN=CC3=CC=CC=C23)[C@@H](C2CCOCC2)C1	20
ASAP-0029339	O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H](C2=NN=C3C=CC=CN23)C1	1.42
ASAP-0029358	CN1N=CC=C1[C@H]1CCCN1C(=O)CC1=CN=CC2=CC=CC=C12	13.1
ASAP-0029378	O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H]2OCC[C@H]2C1	20.6
ASAP-0029342	C[C@]1(C2=CC=CC=C2)CCCN(C(=O)CC2=CN=CC3=CC=CC=C23)C1	15.7
ASAP-0029380	O=C1N[C@H]2CCN(C(=O)CC3=CN=CC4=CC=CC=C34)[C@H]1C2	1.4
ASAP-0029364	O=C(CC1=CN=CC2=CC=CC=C12)N1CC[C@H](OC2=CC=C(F)C(F)=C2)C1	16.4
ASAP-0029366	CNC(=O)[C@H]1CC12CCN(C(=O)CC1=CN=CC3=CC=CC=C13)CC2	1.98
ASAP-0029365	O=C(CC1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C=CC1=CC=CS1	15.1
ASAP-0029208	O=C1CC2=C(C=CC=C2C(=O)NC2=CC=C3CNCC3=C2)N1	0.924
ASAP-0029000	CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2	0.963
ASAP-0029002	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1C=CN2	3.85
ASAP-0029051	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1CCC2	2.57
ASAP-0029092	CN1N=CC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21	4.66
ASAP-0028981	CNC(=O)[C@H](NC1=CC(CN)=CC(C(=O)O)=C1)C1=CC(Cl)=CC(C2CC2)=C1	0.94
ASAP-0028990	OCC#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2	0.592
ASAP-0028904	N#C[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2	1.1
ASAP-0028903	CNC(=O)[C@H](NC1=CC(CN)=CC(C2=NNN=N2)=C1)C1=CC(Cl)=CC(C2CC2)=C1	0.302
ASAP-0027928	O=C(NC1=CC(Cl)=CC([C@H]2CN(CC3=CC=CC=C3)C[C@@H]2C2=CC=CC(C3=NNN=N3)=C2)=C1)OCC1=CC=CC=C1	0.2
ASAP-0027972	ClC1=CC=C2NC=C(CC3=CC=C(C4=NNN=N4)C=C3)C2=C1	8.4
ASAP-0027989	O=C(NC1=CC(Cl)=CC([C@H](NC2=CC=CC(C3=NNN=N3)=C2)C(=O)NCC2=CC=CC=C2)=C1)OCC1=CC=CC=C1	0.6
ASAP-0027983	C=CC[C@H](NC1=CC=C(C2=NNN=N2)C=C1)C1=CC(Cl)=CC(NC(=O)OCC2=CC=CC=C2)=C1	2.6
ASAP-0027959	CNC(=O)[C@H](NC1=CC=C(C2=NN=NN2)C=C1)C1=CC(Cl)=CC(C2CC2)=C1	1.6
ASAP-0027847	CC1=CC=CC=C1C1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1	0.0109
ASAP-0027872	CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12	0.401
ASAP-0027864	CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1	0.12
ASAP-0027858	ClC1=CC=CC(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)O2)=C1	1.85
ASAP-0027841	CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1	0.0448
ASAP-0027845	COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1	0.236
ASAP-0027839	O=C(NC1=CC(Cl)=CC(C2=CC=C3NC(C(=O)O)=CC3=C2)=C1)OCC1=CC=CC=C1	0.61

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ASAP-OpenADMET MDR1-MDCKII

ASAP_OpenADMET_MDR1-MDCKII dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through scikit-fingerprints library.

The task is to predict MDR1-MDCKII permeability (in 10^-6 cm/s) of molecules.

Characteristic	Description
Tasks	1
Task type	regression
Total samples	551
Recommended split	time
Recommended metric	MAE

References

[1] ASAP Discovery "ASAP Discovery x OpenADMET Antiviral Drug Discovery Challenge" https://polarishub.io/blog/antiviral-competition

[2] Chodera et al. "The ASAP Discovery Antiviral Drug Discovery Challenge" https://doi.org/10.26434/chemrxiv-2025-zd9mr

[3] MacDermott-Opeskin, Hugo, et al. "A computational community blind challenge on pan-coronavirus drug discovery data" J. Chem. Inf. Model. 2026, 66, 6, 3129-3149 https://doi.org/10.1021/acs.jcim.5c02106

Downloads last month: 58

Size of downloaded dataset files:

44.4 kB

Size of the auto-converted Parquet files:

18.1 kB

Number of rows:

551