Datasets:

scikit-fingerprints
/

ASAP_OpenADMET_MLM

Molecule name stringlengths 12 12	SMILES stringlengths 31 101	MLM float64 0 2.38k
ASAP-0031455	CC(C)NC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1N=C(C1=CC=CC=C1)N2	11
ASAP-0031351	CN(C1=CC=C2CNCC2=C1)[C@H](C(=O)NCC(F)F)C1=CC(Cl)=CC(C2CC2)=C1	10.6
ASAP-0031247	N#CC1=CC=CC(C2=NC3=C(C(=O)NC4=CC=C5CNCC5=C4)C=C(F)C=C3N2)=C1	22
ASAP-0031237	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1N=C(C1=CC=C(F)C=C1)N2	36.8
ASAP-0031274	O=C(NC1=CC2=C(CNC2)C(C2=CNC(=O)C(F)=C2)=C1)C1=CC(F)=CC2=C1C=NN2	243
ASAP-0031265	N#CC1=CC2=C(C=C1NC(=O)C1=CC(F)=CC3=C1C=NN3)CNC2	288
ASAP-0031147	O=C(NC1=CC2=C(CNC2)C(C2=CCOCC2)=C1)C1=CC(F)=CC2=C1C=NN2	152
ASAP-0031155	O=C(NC1=CC2=C(CNC2)C(C2=CCS(=O)(=O)CC2)=C1)C1=CC(F)=CC2=C1C=NN2	96.9
ASAP-0031141	COC1=CC(C2=CC(NC(=O)C3=CC(F)=CC4=C3C=NN4)=CC3=C2CNC3)=CC=N1	260
ASAP-0031137	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2C1CCC1	13.4
ASAP-0031004	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC(C2=CNN=C2)=C1	553
ASAP-0031019	O=C(NC1=CC2=C(C=C1C1CC1)CNC2)C1=CC(F)=CC2=C1C=NN2	86.8
ASAP-0030761	COCCNC(=O)[C@H](NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC(C2CC2)=C1	11.7
ASAP-0030792	O=C(NC1=CC(Br)=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2	145
ASAP-0030106	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1CCC2	37.4
ASAP-0030104	CN1C=C2C(C(=O)NC3=CC=C4CNCC4=C3)=CC(F)=CC2=N1	18.2
ASAP-0030085	O=C(NC1=CC2=C(C=C1Br)CNC2)C1=CC(F)=CC2=C1C=NN2	299
ASAP-0030028	O=C(NC1=CC=C2CNCC2=C1)C1=CC=CC2=C1C=C(C(F)(F)F)N2	12.7
ASAP-0029933	CN1C(=O)NC2=C(C(=O)NC3=CC=C4CNCC4=C3)C=C(Br)C=C21	12.5
ASAP-0029911	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1NN=C2	54
ASAP-0029790	CC1=C(C(=O)NC2=CC(C3=CC=CN=C3)=CC=N2)C=C(C2CC2)N1C	388
ASAP-0029711	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=CC=NC=C12	24.5
ASAP-0029497	O=C(NC1=CC=C2CNCC2=C1)C1=CC(F)=CC2=C1C=NN2	180
ASAP-0029352	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1N=C(C1=CC=CC=C1)N2	43.8
ASAP-0029002	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Br)=CC2=C1C=CN2	34.3
ASAP-0027872	CCN1C(C)=NN=C1SC1=CC(C)=NC2=NC=NN12	10
ASAP-0027864	CC1=NC2=NC=NN2C(SC2=NN=C(C)O2)=C1	151
ASAP-0027841	CC1=NN=C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)O1	465
ASAP-0027845	COC1=CC=C(C2=NN=C(SC3=CC(C)=NC4=NC=NN34)O2)C=C1	586
ASAP-0027763	C1=CC=C(C2=NC3=NC=NN3C(SC3=NN=C(N4CCOCC4)S3)=C2)C=C1	624
ASAP-0027808	O=C(NC1=CC=C2CNCC2=C1)C1=CC(Cl)=CC2=C1C=NN2	243
ASAP-0027762	CNCC1=NC2=NC=NN2C(SC2=NN=C(C3=CC=C(Cl)C=C3)N2C)=C1	0
ASAP-0027553	C1=CC=C(C2=NC3=NN=CN3C(SC3=NC(C4=CC=CC=N4)=NO3)=C2)C=C1	0
ASAP-0023327	CCN1C(C)=NN=C1SC1=CC(C2=CC=CC=C2)=NC2=NC=NN12	20.1
ASAP-0023517	ClC1=CC=C(C2=CN=C(SC3=CC(C4=CC=CC=C4)=NC4=NN=CN34)O2)C=C1	27.1
ASAP-0022872	CN1C(SC2=CC(C3=CC=CC=C3)=NC3=NC=NN23)=NN=C1C1=CC=NC=C1	130
ASAP-0022831	C1=CC=C(C2=NC3=NC=NN3C(SC3=NC=CO3)=C2)C=C1	1,040
ASAP-0022679	CC(C)COC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12	99.8
ASAP-0022579	CC(C)COC1=CC=C2C(OCCCC3=CC(C(=O)N(C)C)=NO3)=NOC2=C1	68.5
ASAP-0022881	CC1=CC=C(C2=NN=C(SC3=CC(C4=CC=CC=C4)=NC4=NC=NN34)N2C)C=C1	120
ASAP-0021312	CN(C)C(=O)C1=NOC(CCCOC2=CC=C3C(OCC4CC4)=NOC3=C2)=C1	132
ASAP-0021658	CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12	140
ASAP-0021134	CCOC1=NOC2=C(C)C(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12	418
ASAP-0021262	CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=C(C)C=C12	166
ASAP-0021070	C#CCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1	73.8
ASAP-0020936	CN(C)C(=O)C1=NOC(CCCOC2=CC=CC(F)=C2)=C1	339
ASAP-0020930	O=C1NC(=O)[C@H](CC2=NC3=C(COCC3)S2)C2=CC=CC=C12	67.5
ASAP-0020875	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1COCCC1=CC(C(=O)N(C)C)=NO1	78.9
ASAP-0020904	C#CCCCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1	139
ASAP-0020843	CN(C)C(=O)C1=NOC(CCCOC2=CC=C(F)C=C2)=C1	281
ASAP-0020827	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=NC=C2)=NO1	80.5
ASAP-0020873	CN(C)C(=O)C1=NOC(CCCOC2=CC=C(C3=NOC(C4CC4)=N3)C=C2)=C1	54.7
ASAP-0020818	CN(C)C(=O)C1=NOC(CCCOC2=CC=C(CCC3CCNCC3)C=C2)=C1	29.4
ASAP-0017614	CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)N1	15.4
ASAP-0017622	CN(C)C(=O)C1=NOC(CCCN2C=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1	26.4
ASAP-0017652	CN(C)C(=O)C1=NOC(CCCN2C=CC3=NC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1	44.1
ASAP-0017434	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCCC2)=NO1	35.7
ASAP-0017436	CCOC1=NOC2=CC(OCCC3CCN(C4=CC=C(C)N=N4)CC3)=CC=C12	95.3
ASAP-0017443	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC=CN1	25.8
ASAP-0017442	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC2=CC=CC=C2N1	60.8
ASAP-0017444	COC1=CC=C2NC(CCCOC3=CC=C(C4=NOC(C(F)(F)F)=N4)C=C3C)=NC2=N1	26.1
ASAP-0017440	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=CO1	12.9
ASAP-0017438	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=CN=C2)=NO1	33
ASAP-0017437	CN(C)C(=O)C1=NOC(CCCOC2=CC=C3CCCCC3=C2F)=C1	218
ASAP-0017441	CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1	580
ASAP-0017292	CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)O1	74.6
ASAP-0017304	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CC=N1	31.3
ASAP-0017302	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@@H](O)C2)=NO1	13
ASAP-0017297	CN(C)C(=O)C1=NOC(CCCN2N=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1	111
ASAP-0017287	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=CN=C1	46.2
ASAP-0017295	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CSN=N1	109
ASAP-0017294	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN=CO1	48.2
ASAP-0017306	CC1=CC=NC=C1CCCOC1=CC=C(C2=NOC(C(F)(F)F)=N2)C=C1C	16.2
ASAP-0017291	CC1=NOC(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=N1	112
ASAP-0017290	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC=NC=C1	24
ASAP-0017288	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N(C)C)=NO1	24.4
ASAP-0017312	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=C(C(F)F)O1	19
ASAP-0017285	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CNN=C1	17.8
ASAP-0017296	CC1=NC(C2=CC=C(OCCCCCN3CCN(C4=CC=NC(N)=C4)C3=O)C=C2)=NO1	29.5
ASAP-0017286	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CON=C1	51.1
ASAP-0017284	NC1=NC(C2=CC=CC=C2)=NC2=C1C(NC1=CC=C(C(F)(F)F)C=C1)=NN2	11.2
ASAP-0017289	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN(C)N=C1	72.5
ASAP-0017308	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CCOCC2)=NO1	98.3
ASAP-0017298	CCON=CC1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1	38.3
ASAP-0017309	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1CCOCC1=CC(C(=O)N(C)C)=NO1	86.9
ASAP-0017305	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@H](O)C2)=NO1	12.3
ASAP-0017311	CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=NN1C1=CC=CC=C1	34.1
ASAP-0017037	O=C1NC(=O)[C@@H](CC2=CC=C3OCOC3=C2)C2=CC=CC=C12	82.7
ASAP-0016672	O=C(NC1=CC=C2OCOC2=C1)NC1=CNC(=O)C2=CC=CC=C12	40.3
ASAP-0016664	O=C1NC(=O)[C@H](CC2=CC=CC(Cl)=C2)C2=CC=CC=C12	16.7
ASAP-0016445	CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=C(F)C=C23)=NO1	129
ASAP-0016345	O=C1C2=CC=CC=C2[C@H](CC2=CC=C(O)C=C2)C(=O)N1CC1=CC=C2OCOC2=C1	545
ASAP-0016386	NCC1=CC=CC(CNC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1	2.73
ASAP-0016130	O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC(Cl)=CC=C12	24.7
ASAP-0016304	CC1=NOC(CCCOC2=C(C)C=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=C1	21.5
ASAP-0015912	COC1=CC=CC=C1NC(=O)NC1=CNC(=O)C2=CC=CC=C12	108
ASAP-0015925	CNC(=O)C1=CC(Cl)=C(F)C=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1	45.6
ASAP-0015920	O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=C(F)C=C12	12.4
ASAP-0014722	C[C@H](C(=O)O)[C@@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1	4
ASAP-0015892	CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC1=CC=C(CN)C=C1)C1=CC=C(OCC2=CC=CC=C2)C=C1	7.44

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ASAP-OpenADMET MLM

ASAP_OpenADMET_MLM 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 MLM (mouse liver microsomal intrinsic clearance in uL/min/mg) of molecules.

Characteristic	Description
Tasks	1
Task type	regression
Total samples	425
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: 56

Size of downloaded dataset files:

35 kB

Size of the auto-converted Parquet files:

14 kB

Number of rows:

425