Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL287

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL287

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL287 (TID: 11272), and it has 1875 rows and 342 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

344 features

pXC50 (target)numeric1114 unique values
0 missing
molecule_id (row identifier)nominal1875 unique values
0 missing
GATS8pnumeric582 unique values
0 missing
GGI10numeric171 unique values
0 missing
SM15_EA.ri.numeric1295 unique values
0 missing
JGI10numeric19 unique values
0 missing
SpMin6_Bh.m.numeric533 unique values
0 missing
DECCnumeric788 unique values
0 missing
SpMin7_Bh.p.numeric557 unique values
0 missing
BIC5numeric219 unique values
0 missing
SpMax5_Bh.m.numeric634 unique values
0 missing
SIC5numeric253 unique values
0 missing
Eta_Lnumeric1420 unique values
0 missing
SsssNnumeric968 unique values
0 missing
ATSC1pnumeric1118 unique values
0 missing
GGI9numeric262 unique values
0 missing
SM05_EA.bo.numeric739 unique values
0 missing
SpMin4_Bh.s.numeric506 unique values
0 missing
P_VSA_LogP_2numeric379 unique values
0 missing
ATS8mnumeric1026 unique values
0 missing
SM10_EAnumeric1047 unique values
0 missing
SpMax2_Bh.i.numeric285 unique values
0 missing
SpMin8_Bh.s.numeric554 unique values
0 missing
ATS8snumeric960 unique values
0 missing
nR09numeric5 unique values
0 missing
CIC5numeric692 unique values
0 missing
MWC09numeric902 unique values
0 missing
X5Avnumeric59 unique values
0 missing
SpMax4_Bh.e.numeric569 unique values
0 missing
X4Avnumeric82 unique values
0 missing
SAaccnumeric308 unique values
0 missing
Uindexnumeric1301 unique values
0 missing
SM06_EAnumeric842 unique values
0 missing
JGI9numeric20 unique values
0 missing
GGI7numeric393 unique values
0 missing
ATS8pnumeric958 unique values
0 missing
TIC2numeric1483 unique values
0 missing
SpMin5_Bh.s.numeric554 unique values
0 missing
Eig14_EAnumeric792 unique values
0 missing
SpMax2_Bh.e.numeric303 unique values
0 missing
SM08_AEA.dm.numeric792 unique values
0 missing
ATSC6snumeric1716 unique values
0 missing
SM07_AEA.ed.numeric986 unique values
0 missing
ATS7mnumeric993 unique values
0 missing
SpMin2_Bh.v.numeric260 unique values
0 missing
piPC06numeric1023 unique values
0 missing
SpDiam_AEA.ed.numeric825 unique values
0 missing
BLTA96numeric409 unique values
0 missing
nHnumeric43 unique values
0 missing
BLTD48numeric396 unique values
0 missing
Eig02_EA.bo.numeric551 unique values
0 missing
BLTF96numeric368 unique values
0 missing
SM12_AEA.ri.numeric551 unique values
0 missing
MLOGPnumeric961 unique values
0 missing
SpMax8_Bh.m.numeric567 unique values
0 missing
MLOGP2numeric1066 unique values
0 missing
Eig14_EA.bo.numeric913 unique values
0 missing
GGI5numeric386 unique values
0 missing
SpMin7_Bh.i.numeric501 unique values
0 missing
C.006numeric11 unique values
0 missing
SM15_AEA.ed.numeric1011 unique values
0 missing
S2Knumeric1169 unique values
0 missing
Eig14_AEA.ri.numeric952 unique values
0 missing
PJI2numeric14 unique values
0 missing
Eig07_AEA.dm.numeric848 unique values
0 missing
HVcpxnumeric792 unique values
0 missing
LOCnumeric398 unique values
0 missing
S3Knumeric1278 unique values
0 missing
Chi1_EA.ed.numeric1109 unique values
0 missing
ALOGPnumeric1316 unique values
0 missing
SpAD_AEA.bo.numeric1432 unique values
0 missing
ALOGP2numeric1496 unique values
0 missing
NssCH2numeric20 unique values
0 missing
nCsp3numeric28 unique values
0 missing
SpMax7_Bh.v.numeric493 unique values
0 missing
Eig01_EA.ed.numeric712 unique values
0 missing
SM13_EAnumeric1031 unique values
0 missing
SM10_AEA.dm.numeric712 unique values
0 missing
SpMax4_Bh.p.numeric603 unique values
0 missing
SpMax_EA.ed.numeric712 unique values
0 missing
TIC1numeric1351 unique values
0 missing
S1Knumeric962 unique values
0 missing
Eig01_EA.bo.numeric518 unique values
0 missing
SAdonnumeric32 unique values
0 missing
SM11_AEA.ri.numeric518 unique values
0 missing
RBNnumeric20 unique values
0 missing
SpMax_EA.bo.numeric518 unique values
0 missing
ATS7vnumeric926 unique values
0 missing
SpMax3_Bh.e.numeric452 unique values
0 missing
ECCnumeric429 unique values
0 missing
MATS6pnumeric405 unique values
0 missing
X0Avnumeric198 unique values
0 missing
SpMin4_Bh.v.numeric475 unique values
0 missing
RBFnumeric181 unique values
0 missing
Eig08_AEA.dm.numeric808 unique values
0 missing
ATSC8mnumeric1682 unique values
0 missing
SpMin4_Bh.i.numeric528 unique values
0 missing
SIC4numeric249 unique values
0 missing
SpMax3_Bh.i.numeric425 unique values
0 missing
SaaaCnumeric188 unique values
0 missing
SM11_EA.ed.numeric1016 unique values
0 missing
Eta_C_Anumeric610 unique values
0 missing
SPInumeric1169 unique values
0 missing
piPC10numeric1123 unique values
0 missing
GATS8inumeric570 unique values
0 missing
ATS7pnumeric931 unique values
0 missing
Chi0_EA.dm.numeric1215 unique values
0 missing
MATS6vnumeric420 unique values
0 missing
SpMin2_Bh.p.numeric264 unique values
0 missing
BIC4numeric225 unique values
0 missing
MAXDNnumeric1113 unique values
0 missing
CSInumeric684 unique values
0 missing
ATS6pnumeric919 unique values
0 missing
UNIPnumeric191 unique values
0 missing
ON0Vnumeric649 unique values
0 missing
X0vnumeric1300 unique values
0 missing
nCb.numeric10 unique values
0 missing
SpMAD_EA.bo.numeric438 unique values
0 missing
Eig15_AEA.ri.numeric932 unique values
0 missing
H.050numeric8 unique values
0 missing
Eig14_EA.ri.numeric925 unique values
0 missing
nHDonnumeric8 unique values
0 missing
CATS2D_04_DLnumeric18 unique values
0 missing
GATS3vnumeric366 unique values
0 missing
piPC07numeric1070 unique values
0 missing
CIC4numeric701 unique values
0 missing
SpMAD_AEA.ed.numeric273 unique values
0 missing
SM15_EA.ed.numeric968 unique values
0 missing
GATS8mnumeric688 unique values
0 missing
SM12_EA.ed.numeric996 unique values
0 missing
Eta_betaS_Anumeric138 unique values
0 missing
ATSC8pnumeric1594 unique values
0 missing
SpMax7_Bh.i.numeric517 unique values
0 missing
ATS8enumeric991 unique values
0 missing
nBTnumeric69 unique values
0 missing
P_VSA_LogP_5numeric498 unique values
0 missing
SM12_EAnumeric1070 unique values
0 missing
VvdwMGnumeric1079 unique values
0 missing
SM04_AEA.ed.numeric793 unique values
0 missing
Vxnumeric1079 unique values
0 missing
SM04_EA.ed.numeric988 unique values
0 missing
SM13_EA.ed.numeric978 unique values
0 missing
Chi0_EA.ed.numeric1202 unique values
0 missing
IC1numeric790 unique values
0 missing
RDSQnumeric1356 unique values
0 missing
C.008numeric5 unique values
0 missing
SM08_EA.ed.numeric1033 unique values
0 missing
X2Avnumeric142 unique values
0 missing
ATS1mnumeric607 unique values
0 missing
GGI3numeric244 unique values
0 missing
SpMin3_Bh.p.numeric409 unique values
0 missing
LLS_01numeric7 unique values
0 missing
Eig15_EA.bo.numeric900 unique values
0 missing
X3Avnumeric110 unique values
0 missing
MCDnumeric198 unique values
0 missing
SpMin6_Bh.s.numeric588 unique values
0 missing
SpMin5_Bh.p.numeric507 unique values
0 missing
ATSC8vnumeric1617 unique values
0 missing
ATSC8inumeric966 unique values
0 missing
ATS8vnumeric969 unique values
0 missing
Eig15_EA.ri.numeric898 unique values
0 missing
IDEnumeric842 unique values
0 missing
ON1numeric302 unique values
0 missing
Eig02_AEA.ed.numeric623 unique values
0 missing
SpDiam_EA.bo.numeric528 unique values
0 missing
SpMin2_Bh.s.numeric393 unique values
0 missing
C.005numeric5 unique values
0 missing
IC2numeric919 unique values
0 missing
SM11_EAnumeric1002 unique values
0 missing
C.034numeric4 unique values
0 missing
piPC08numeric1112 unique values
0 missing
SpMax3_Bh.m.numeric537 unique values
0 missing
Eig15_EAnumeric767 unique values
0 missing
ATSC5snumeric1725 unique values
0 missing
SM09_AEA.dm.numeric767 unique values
0 missing
CIC1numeric929 unique values
0 missing
VvdwZAZnumeric1172 unique values
0 missing
AACnumeric503 unique values
0 missing
IC0numeric503 unique values
0 missing
TPSA.NO.numeric277 unique values
0 missing
ON1Vnumeric1052 unique values
0 missing
ICRnumeric556 unique values
0 missing
ATSC7snumeric1700 unique values
0 missing
D.Dtr10numeric466 unique values
0 missing
P_VSA_p_1numeric105 unique values
0 missing
P_VSA_LogP_7numeric107 unique values
0 missing
AECCnumeric896 unique values
0 missing
C.002numeric16 unique values
0 missing
SM14_EA.ed.numeric969 unique values
0 missing
Eig02_EA.ed.numeric844 unique values
0 missing
SM11_AEA.dm.numeric844 unique values
0 missing
Yindexnumeric541 unique values
0 missing
MATS8mnumeric493 unique values
0 missing
Eta_sh_ynumeric279 unique values
0 missing
SM06_AEA.ed.numeric914 unique values
0 missing
GGI8numeric309 unique values
0 missing
ATS7snumeric958 unique values
0 missing
MSDnumeric1191 unique values
0 missing
SpMax6_Bh.s.numeric776 unique values
0 missing
SpMaxA_AEA.ed.numeric243 unique values
0 missing
Eta_FL_Anumeric229 unique values
0 missing
IACnumeric967 unique values
0 missing
TIC0numeric967 unique values
0 missing
CATS2D_09_LLnumeric29 unique values
0 missing
MATS3vnumeric332 unique values
0 missing
SIC3numeric275 unique values
0 missing
IDETnumeric1355 unique values
0 missing
nNnumeric7 unique values
0 missing
IDDEnumeric454 unique values
0 missing
SpMaxA_AEA.ri.numeric176 unique values
0 missing
Vindexnumeric252 unique values
0 missing
IDMTnumeric1355 unique values
0 missing
SpMin3_Bh.m.numeric398 unique values
0 missing
Xunumeric1309 unique values
0 missing
SpMaxA_EA.ri.numeric142 unique values
0 missing
SpMax7_Bh.s.numeric700 unique values
0 missing
ON0numeric155 unique values
0 missing
SM14_AEA.ed.numeric1026 unique values
0 missing
P_VSA_s_2numeric76 unique values
0 missing
P_VSA_MR_1numeric79 unique values
0 missing
VARnumeric191 unique values
0 missing
AMRnumeric1511 unique values
0 missing
P_VSA_e_1numeric46 unique values
0 missing
P_VSA_m_1numeric46 unique values
0 missing
P_VSA_v_1numeric46 unique values
0 missing
SM09_EA.bo.numeric955 unique values
0 missing
piPC09numeric1140 unique values
0 missing
N.068numeric6 unique values
0 missing
GATS6vnumeric460 unique values
0 missing
BIC3numeric251 unique values
0 missing
SpMax1_Bh.v.numeric277 unique values
0 missing
SssCH2numeric1561 unique values
0 missing
GATS8vnumeric522 unique values
0 missing
SpMaxA_EAnumeric141 unique values
0 missing
ATS2inumeric691 unique values
0 missing
MATS8vnumeric497 unique values
0 missing
SssOnumeric634 unique values
0 missing
Eta_alpha_Anumeric112 unique values
0 missing
PHInumeric1183 unique values
0 missing
nRNR2numeric6 unique values
0 missing
O.060numeric5 unique values
0 missing
ATSC3mnumeric1581 unique values
0 missing
JGI3numeric75 unique values
0 missing
X0solnumeric686 unique values
0 missing
SM07_EA.bo.numeric913 unique values
0 missing
JGI8numeric24 unique values
0 missing
Eig07_EA.ed.numeric911 unique values
0 missing
SM02_AEA.ri.numeric911 unique values
0 missing
nArORnumeric5 unique values
0 missing
SpMin6_Bh.p.numeric535 unique values
0 missing
ATSC7mnumeric1694 unique values
0 missing
SM10_EA.bo.numeric956 unique values
0 missing
X5Anumeric63 unique values
0 missing
PW5numeric79 unique values
0 missing
ATS8inumeric970 unique values
0 missing
ATSC8enumeric499 unique values
0 missing
SMTIVnumeric1572 unique values
0 missing
SpMax1_Bh.e.numeric259 unique values
0 missing
SpMin6_Bh.e.numeric544 unique values
0 missing
SMTInumeric1267 unique values
0 missing
BLInumeric371 unique values
0 missing
X1Avnumeric157 unique values
0 missing
P_VSA_s_3numeric1097 unique values
0 missing
GMTInumeric1288 unique values
0 missing
PW4numeric111 unique values
0 missing
SpMin5_Bh.m.numeric485 unique values
0 missing
SpDiam_EA.dm.numeric154 unique values
0 missing
MATS8pnumeric499 unique values
0 missing
CIC3numeric826 unique values
0 missing
Eig01_AEA.ed.numeric565 unique values
0 missing
SpMax_AEA.ed.numeric565 unique values
0 missing
SpMax7_Bh.m.numeric562 unique values
0 missing
Hypnotic.80numeric2 unique values
0 missing
NaasCnumeric9 unique values
0 missing
Eig08_EA.ed.numeric854 unique values
0 missing
SM03_AEA.ri.numeric854 unique values
0 missing
GATS6mnumeric622 unique values
0 missing
NssOnumeric5 unique values
0 missing
TIC3numeric1325 unique values
0 missing
TIC4numeric1090 unique values
0 missing
SM10_AEA.ed.numeric1006 unique values
0 missing
Eta_epsinumeric826 unique values
0 missing
MDDDnumeric1282 unique values
0 missing
SpDiam_AEA.ri.numeric780 unique values
0 missing
SM08_AEA.bo.numeric893 unique values
0 missing
SpMin4_Bh.e.numeric543 unique values
0 missing
SM09_AEA.ed.numeric1008 unique values
0 missing
SpMax5_Bh.p.numeric590 unique values
0 missing
P_VSA_m_2numeric1352 unique values
0 missing
ATS1enumeric630 unique values
0 missing
P_VSA_i_3numeric510 unique values
0 missing
MWnumeric1091 unique values
0 missing
SpMin6_Bh.i.numeric524 unique values
0 missing
piIDnumeric1144 unique values
0 missing
LPRSnumeric1346 unique values
0 missing
Spnumeric1033 unique values
0 missing
SM11_AEA.ed.numeric993 unique values
0 missing
ATS3inumeric785 unique values
0 missing
CATS2D_08_LLnumeric32 unique values
0 missing
Eta_L_Anumeric235 unique values
0 missing
Svnumeric1102 unique values
0 missing
Eig02_AEA.bo.numeric554 unique values
0 missing
SpMin6_Bh.v.numeric519 unique values
0 missing
X0numeric529 unique values
0 missing
MWC10numeric936 unique values
0 missing
PCRnumeric382 unique values
0 missing
TIC5numeric1046 unique values
0 missing
SpMaxA_AEA.bo.numeric187 unique values
0 missing
Senumeric1081 unique values
0 missing
ATS1inumeric640 unique values
0 missing
Eig01_EA.dm.numeric132 unique values
0 missing
SpMax_EA.dm.numeric132 unique values
0 missing
nHAccnumeric13 unique values
0 missing
P_VSA_v_2numeric323 unique values
0 missing
P_VSA_i_4numeric126 unique values
0 missing
RDCHInumeric955 unique values
0 missing
IC5numeric734 unique values
0 missing
Eta_betaP_Anumeric310 unique values
0 missing
Eta_betaSnumeric82 unique values
0 missing
SM15_EAnumeric1074 unique values
0 missing
ATS6mnumeric962 unique values
0 missing
Eta_alphanumeric518 unique values
0 missing
IC4numeric761 unique values
0 missing
Eig08_AEA.ri.numeric731 unique values
0 missing
HDcpxnumeric263 unique values
0 missing
ATS6vnumeric929 unique values
0 missing
SAtotnumeric1405 unique values
0 missing
SpMax8_Bh.s.numeric664 unique values
0 missing
ATSC3vnumeric1548 unique values
0 missing
SpMax6_Bh.e.numeric537 unique values
0 missing
XMODnumeric1464 unique values
0 missing
RFDnumeric65 unique values
0 missing
TWCnumeric914 unique values
0 missing
SM14_EAnumeric1081 unique values
0 missing
GGI4numeric581 unique values
0 missing
SM08_AEA.ed.numeric998 unique values
0 missing
TPSA.Tot.numeric313 unique values
0 missing
SpMax7_Bh.p.numeric486 unique values
0 missing
CENTnumeric858 unique values
0 missing
SpMAD_AEA.bo.numeric228 unique values
0 missing
SpMax4_Bh.i.numeric543 unique values
0 missing
SM05_AEA.ed.numeric885 unique values
0 missing
ISIZnumeric65 unique values
0 missing
nATnumeric65 unique values
0 missing

62 properties

1875
Number of instances (rows) of the dataset.
344
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
343
Number of numeric attributes.
1
Number of nominal attributes.
1.74
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.18
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
3.72
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
0.08
Mean skewness among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
83.77
Mean standard deviation of attributes of the numeric type.
0.24
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
0.6
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.71
Minimum kurtosis among attributes of the numeric type.
-4.94
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
86.23
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
4.82
Third quartile of kurtosis among attributes of the numeric type.
14039.39
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.71
Percentage of numeric attributes.
15.17
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.96
Minimum skewness among attributes of the numeric type.
0.29
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.74
Third quartile of skewness among attributes of the numeric type.
6
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.63
First quartile of kurtosis among attributes of the numeric type.
2.68
Third quartile of standard deviation of attributes of the numeric type.
9163.03
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.97
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
4.86
Mean kurtosis among attributes of the numeric type.
-0.71
First quartile of skewness among attributes of the numeric type.
153.15
Mean of means among attributes of the numeric type.
0.18
First quartile of standard deviation of attributes of the numeric type.
-0.15
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

12 tasks

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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