Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1938219

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1938219

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: CHEMBL1938219 (TID: 104430), and it has 41 rows and 334 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.

336 features

pXC50 (target)numeric40 unique values
0 missing
molecule_id (row identifier)nominal41 unique values
0 missing
GGI3numeric20 unique values
0 missing
ATS1inumeric32 unique values
0 missing
Chi0_EA.ed.numeric27 unique values
0 missing
ATS1vnumeric29 unique values
0 missing
Chi1_EA.ed.numeric27 unique values
0 missing
ATS2inumeric30 unique values
0 missing
Eig09_EA.bo.numeric27 unique values
0 missing
ATS2vnumeric33 unique values
0 missing
Eig10_AEA.bo.numeric25 unique values
0 missing
ATS3enumeric33 unique values
0 missing
Eig10_EA.bo.numeric25 unique values
0 missing
ATS3vnumeric35 unique values
0 missing
Eig11_AEA.bo.numeric15 unique values
0 missing
ATS4enumeric34 unique values
0 missing
Eig11_AEA.ed.numeric20 unique values
0 missing
ATS4vnumeric37 unique values
0 missing
Eig11_AEA.ri.numeric29 unique values
0 missing
ATS8inumeric35 unique values
0 missing
Eig11_EAnumeric19 unique values
0 missing
ATSC2pnumeric35 unique values
0 missing
Eig11_EA.ed.numeric20 unique values
0 missing
ATSC2vnumeric34 unique values
0 missing
Eig11_EA.ri.numeric28 unique values
0 missing
ATSC8vnumeric38 unique values
0 missing
piPC01numeric15 unique values
0 missing
Eig02_AEA.bo.numeric17 unique values
0 missing
piPC03numeric23 unique values
0 missing
Eig12_AEA.bo.numeric10 unique values
0 missing
piPC04numeric26 unique values
0 missing
Eig12_AEA.dm.numeric12 unique values
0 missing
piPC06numeric27 unique values
0 missing
Eig12_AEA.ed.numeric21 unique values
0 missing
piPC09numeric23 unique values
0 missing
Eig12_AEA.ri.numeric22 unique values
0 missing
SCBOnumeric15 unique values
0 missing
Eig12_EAnumeric14 unique values
0 missing
SM05_AEA.dm.numeric19 unique values
0 missing
Eig12_EA.bo.numeric10 unique values
0 missing
SM05_EA.bo.numeric24 unique values
0 missing
Eig12_EA.ed.numeric16 unique values
0 missing
SM06_AEA.ri.numeric20 unique values
0 missing
Eig13_AEA.dm.numeric15 unique values
0 missing
SM07_EA.bo.numeric28 unique values
0 missing
Eta_betanumeric23 unique values
0 missing
SM09_EA.bo.numeric28 unique values
0 missing
ISIZnumeric12 unique values
0 missing
SM11_EA.bo.numeric28 unique values
0 missing
MAXDPnumeric37 unique values
0 missing
SM12_EA.bo.numeric28 unique values
0 missing
nATnumeric12 unique values
0 missing
SM13_EA.bo.numeric28 unique values
0 missing
nBTnumeric14 unique values
0 missing
SM14_EA.bo.numeric28 unique values
0 missing
nCnumeric8 unique values
0 missing
SM15_EA.bo.numeric28 unique values
0 missing
Senumeric34 unique values
0 missing
SpAD_EA.bo.numeric28 unique values
0 missing
Sinumeric34 unique values
0 missing
SpAD_EA.ri.numeric41 unique values
0 missing
SM02_EA.ri.numeric33 unique values
0 missing
TPCnumeric21 unique values
0 missing
SM03_EA.bo.numeric9 unique values
0 missing
Wapnumeric22 unique values
0 missing
SM06_AEA.dm.numeric14 unique values
0 missing
X4numeric27 unique values
0 missing
SM07_AEA.ri.numeric16 unique values
0 missing
SpMin7_Bh.v.numeric25 unique values
0 missing
SpMaxA_AEA.dm.numeric12 unique values
0 missing
SpMin8_Bh.p.numeric19 unique values
0 missing
SpMaxA_EA.dm.numeric14 unique values
0 missing
Eig05_AEA.ri.numeric27 unique values
0 missing
SpMin5_Bh.s.numeric14 unique values
0 missing
Eig05_EAnumeric20 unique values
0 missing
TIC3numeric30 unique values
0 missing
SM13_AEA.bo.numeric20 unique values
0 missing
TIC4numeric27 unique values
0 missing
SpMin7_Bh.e.numeric14 unique values
0 missing
TIC5numeric27 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
VvdwMGnumeric33 unique values
0 missing
MPC07numeric22 unique values
0 missing
Vxnumeric33 unique values
0 missing
MPC08numeric24 unique values
0 missing
TIC2numeric34 unique values
0 missing
X3numeric27 unique values
0 missing
ATS1pnumeric32 unique values
0 missing
Eig08_EA.bo.numeric25 unique values
0 missing
ATS2enumeric34 unique values
0 missing
C.044numeric3 unique values
0 missing
BBInumeric12 unique values
0 missing
D.Dtr05numeric27 unique values
0 missing
BIDnumeric11 unique values
0 missing
nR05numeric2 unique values
0 missing
Chi1_EA.ri.numeric41 unique values
0 missing
MPC06numeric22 unique values
0 missing
CIDnumeric22 unique values
0 missing
SM03_EA.ri.numeric30 unique values
0 missing
Eig03_AEA.ri.numeric25 unique values
0 missing
PW4numeric16 unique values
0 missing
Eig06_AEA.bo.numeric18 unique values
0 missing
ATS7vnumeric34 unique values
0 missing
Eig06_AEA.ed.numeric21 unique values
0 missing
SpMax8_Bh.i.numeric20 unique values
0 missing
Eig06_AEA.ri.numeric34 unique values
0 missing
Eig08_EA.ed.numeric21 unique values
0 missing
Eig06_EAnumeric23 unique values
0 missing
Psi_e_1numeric39 unique values
0 missing
Eig06_EA.bo.numeric16 unique values
0 missing
SM03_AEA.ri.numeric21 unique values
0 missing
Eig06_EA.ed.numeric20 unique values
0 missing
Eig04_EAnumeric21 unique values
0 missing
Eig06_EA.ri.numeric32 unique values
0 missing
IDEnumeric24 unique values
0 missing
Eig07_AEA.ed.numeric22 unique values
0 missing
IDETnumeric27 unique values
0 missing
Eig07_AEA.ri.numeric30 unique values
0 missing
IDMTnumeric27 unique values
0 missing
Eig07_EAnumeric24 unique values
0 missing
LPRSnumeric27 unique values
0 missing
Eig07_EA.ed.numeric23 unique values
0 missing
MDDDnumeric27 unique values
0 missing
Eig07_EA.ri.numeric29 unique values
0 missing
MSDnumeric25 unique values
0 missing
Eig08_AEA.ed.numeric19 unique values
0 missing
SM12_AEA.bo.numeric21 unique values
0 missing
Eta_betaSnumeric20 unique values
0 missing
SpMaxA_AEA.ri.numeric12 unique values
0 missing
HDcpxnumeric15 unique values
0 missing
UNIPnumeric21 unique values
0 missing
IDDMnumeric19 unique values
0 missing
VARnumeric16 unique values
0 missing
IDMnumeric23 unique values
0 missing
Eta_FLnumeric37 unique values
0 missing
IVDMnumeric16 unique values
0 missing
SpMin6_Bh.p.numeric21 unique values
0 missing
MPC01numeric10 unique values
0 missing
X4Avnumeric14 unique values
0 missing
MPC02numeric12 unique values
0 missing
X5Avnumeric11 unique values
0 missing
MPC03numeric18 unique values
0 missing
ATSC2inumeric35 unique values
0 missing
MWC01numeric10 unique values
0 missing
ATSC5inumeric41 unique values
0 missing
MWC02numeric13 unique values
0 missing
SdOnumeric38 unique values
0 missing
MWC03numeric18 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
MWC04numeric26 unique values
0 missing
P_VSA_LogP_4numeric6 unique values
0 missing
MWC05numeric27 unique values
0 missing
Eig05_EA.ri.numeric26 unique values
0 missing
MWC06numeric26 unique values
0 missing
SAtotnumeric34 unique values
0 missing
MWC07numeric26 unique values
0 missing
SM06_EA.ri.numeric40 unique values
0 missing
nBOnumeric10 unique values
0 missing
Eig10_EAnumeric21 unique values
0 missing
Polnumeric15 unique values
0 missing
Psi_i_1numeric37 unique values
0 missing
Qindexnumeric10 unique values
0 missing
RDSQnumeric27 unique values
0 missing
S0Knumeric21 unique values
0 missing
SM02_AEA.bo.numeric18 unique values
0 missing
SM02_AEA.ed.numeric21 unique values
0 missing
SM02_AEA.ri.numeric23 unique values
0 missing
SM02_EAnumeric12 unique values
0 missing
SM02_EA.ed.numeric26 unique values
0 missing
SM03_AEA.bo.numeric23 unique values
0 missing
SM03_AEA.ed.numeric23 unique values
0 missing
SM04_AEA.bo.numeric25 unique values
0 missing
SM04_AEA.ed.numeric24 unique values
0 missing
SM04_EAnumeric22 unique values
0 missing
SM04_EA.ri.numeric36 unique values
0 missing
SM05_AEA.bo.numeric22 unique values
0 missing
SM06_AEA.bo.numeric23 unique values
0 missing
SM07_AEA.bo.numeric28 unique values
0 missing
SM08_AEA.bo.numeric26 unique values
0 missing
SM14_AEA.bo.numeric23 unique values
0 missing
SM15_AEA.bo.numeric24 unique values
0 missing
SM15_AEA.dm.numeric20 unique values
0 missing
SpAD_AEA.bo.numeric27 unique values
0 missing
SpAD_EAnumeric26 unique values
0 missing
SpAD_EA.ed.numeric27 unique values
0 missing
SpMax7_Bh.e.numeric30 unique values
0 missing
SpMaxA_AEA.bo.numeric11 unique values
0 missing
SRW02numeric10 unique values
0 missing
SRW04numeric16 unique values
0 missing
X1numeric23 unique values
0 missing
ZM1numeric13 unique values
0 missing
ZM2numeric18 unique values
0 missing
Chi0_AEA.bo.numeric22 unique values
0 missing
Chi0_AEA.dm.numeric22 unique values
0 missing
Chi0_AEA.ed.numeric22 unique values
0 missing
Chi0_AEA.ri.numeric22 unique values
0 missing
Chi0_EAnumeric22 unique values
0 missing
Chi1_AEA.bo.numeric26 unique values
0 missing
Chi1_AEA.dm.numeric26 unique values
0 missing
Chi1_AEA.ed.numeric26 unique values
0 missing
Chi1_AEA.ri.numeric26 unique values
0 missing
Chi1_EAnumeric26 unique values
0 missing
Eig10_AEA.ed.numeric22 unique values
0 missing
Eig13_AEA.ed.numeric18 unique values
0 missing
Eig14_AEA.dm.numeric11 unique values
0 missing
Eig15_AEA.dm.numeric5 unique values
0 missing
MPC10numeric22 unique values
0 missing
RDCHInumeric24 unique values
0 missing
SNarnumeric14 unique values
0 missing
SpMin4_Bh.i.numeric20 unique values
0 missing
SpMin8_Bh.e.numeric26 unique values
0 missing
Vindexnumeric18 unique values
0 missing
Xindexnumeric21 unique values
0 missing
Yindexnumeric21 unique values
0 missing
ATS7pnumeric37 unique values
0 missing
ATSC1vnumeric32 unique values
0 missing
Eig14_AEA.bo.numeric20 unique values
0 missing
Eig14_EA.bo.numeric20 unique values
0 missing
ON0Vnumeric30 unique values
0 missing
SpMax3_Bh.i.numeric21 unique values
0 missing
X0solnumeric26 unique values
0 missing
ATSC1pnumeric34 unique values
0 missing
Eig02_EA.bo.numeric8 unique values
0 missing
Eig03_AEA.bo.numeric13 unique values
0 missing
Eig03_AEA.ed.numeric17 unique values
0 missing
Eig03_EAnumeric18 unique values
0 missing
Eig03_EA.ed.numeric18 unique values
0 missing
SM11_AEA.bo.numeric18 unique values
0 missing
SM12_AEA.dm.numeric18 unique values
0 missing
SM12_AEA.ri.numeric8 unique values
0 missing
SpAD_AEA.ed.numeric27 unique values
0 missing
SpMax1_Bh.e.numeric26 unique values
0 missing
SpMax1_Bh.i.numeric26 unique values
0 missing
SpMax7_Bh.i.numeric28 unique values
0 missing
SssOnumeric27 unique values
0 missing
X1solnumeric28 unique values
0 missing
TIC1numeric35 unique values
0 missing
C.028numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
Eig01_EA.bo.numeric20 unique values
0 missing
Eig10_AEA.ri.numeric31 unique values
0 missing
Eig10_EA.ri.numeric34 unique values
0 missing
Eig13_AEA.ri.numeric15 unique values
0 missing
Eig13_EA.ri.numeric15 unique values
0 missing
Eig14_AEA.ri.numeric11 unique values
0 missing
Eig14_EA.ri.numeric10 unique values
0 missing
Eig15_AEA.ri.numeric21 unique values
0 missing
Eig15_EA.ri.numeric25 unique values
0 missing
NaaaCnumeric2 unique values
0 missing
nABnumeric3 unique values
0 missing
nBMnumeric5 unique values
0 missing
nCarnumeric5 unique values
0 missing
nCIRnumeric4 unique values
0 missing
nCsp2numeric5 unique values
0 missing
NNRSnumeric3 unique values
0 missing
nR09numeric2 unique values
0 missing
Rbridnumeric2 unique values
0 missing
RCInumeric3 unique values
0 missing
RFDnumeric3 unique values
0 missing
SaaaCnumeric12 unique values
0 missing
SM11_AEA.ri.numeric20 unique values
0 missing
SpDiam_EA.bo.numeric20 unique values
0 missing
SpMax2_Bh.i.numeric32 unique values
0 missing
SpMax2_Bh.v.numeric25 unique values
0 missing
SpMax4_Bh.e.numeric18 unique values
0 missing
SpMax4_Bh.i.numeric16 unique values
0 missing
SpMax7_Bh.p.numeric27 unique values
0 missing
SpMax8_Bh.p.numeric18 unique values
0 missing
SpMax8_Bh.v.numeric19 unique values
0 missing
SpMax_EA.bo.numeric20 unique values
0 missing
SpMin4_Bh.e.numeric21 unique values
0 missing
SpMin4_Bh.p.numeric20 unique values
0 missing
SpMin4_Bh.s.numeric18 unique values
0 missing
SpMin4_Bh.v.numeric26 unique values
0 missing
SpMin8_Bh.i.numeric27 unique values
0 missing
TRSnumeric6 unique values
0 missing
Ucnumeric5 unique values
0 missing
SpMin4_Bh.m.numeric22 unique values
0 missing
ON1Vnumeric32 unique values
0 missing
X1MulPernumeric37 unique values
0 missing
CSInumeric27 unique values
0 missing
piPC08numeric24 unique values
0 missing
ATS3pnumeric35 unique values
0 missing
ATSC8inumeric37 unique values
0 missing
ATS5vnumeric38 unique values
0 missing
GGI8numeric21 unique values
0 missing
PHInumeric30 unique values
0 missing
SM05_EAnumeric21 unique values
0 missing
SM05_EA.ri.numeric37 unique values
0 missing
ATSC4inumeric39 unique values
0 missing
CENTnumeric27 unique values
0 missing
ECCnumeric24 unique values
0 missing
nSKnumeric8 unique values
0 missing
SpMAD_EA.ed.numeric24 unique values
0 missing
X0numeric16 unique values
0 missing
X2numeric27 unique values
0 missing
Eig14_AEA.ed.numeric10 unique values
0 missing
Eig03_EA.ri.numeric27 unique values
0 missing
GGI4numeric26 unique values
0 missing
ON1numeric22 unique values
0 missing
Xunumeric27 unique values
0 missing
Eig04_AEA.ed.numeric15 unique values
0 missing
Eig04_EA.ed.numeric21 unique values
0 missing
SM13_AEA.dm.numeric21 unique values
0 missing
SMTInumeric27 unique values
0 missing
ATS8enumeric35 unique values
0 missing
Spnumeric34 unique values
0 missing
Svnumeric34 unique values
0 missing
X1Kupnumeric37 unique values
0 missing
ATS5enumeric37 unique values
0 missing
ATS6enumeric37 unique values
0 missing
ATS8pnumeric37 unique values
0 missing
ATS8vnumeric38 unique values
0 missing
nBnznumeric2 unique values
0 missing
nCb.numeric4 unique values
0 missing
nCbHnumeric4 unique values
0 missing
SpMAD_EA.bo.numeric19 unique values
0 missing
SpMax2_Bh.p.numeric23 unique values
0 missing
SpMax4_Bh.p.numeric12 unique values
0 missing
SpMin3_Bh.e.numeric18 unique values
0 missing
SpMin7_Bh.p.numeric28 unique values
0 missing
SpMin8_Bh.v.numeric23 unique values
0 missing
SRW07numeric5 unique values
0 missing
SRW09numeric6 unique values
0 missing
X4solnumeric31 unique values
0 missing
X5Anumeric6 unique values
0 missing
ATS3inumeric35 unique values
0 missing
ATS5inumeric30 unique values
0 missing
ATS6inumeric34 unique values
0 missing
ATS7enumeric39 unique values
0 missing
ATS7inumeric36 unique values
0 missing
ATSC6inumeric38 unique values
0 missing
Eig03_AEA.dm.numeric21 unique values
0 missing
ATSC2mnumeric35 unique values
0 missing
SpMaxA_EAnumeric12 unique values
0 missing
ATS1enumeric33 unique values
0 missing

62 properties

41
Number of instances (rows) of the dataset.
336
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.
335
Number of numeric attributes.
1
Number of nominal 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.
Second quartile (Median) of entropy among attributes.
8.2
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
-0.76
Second quartile (Median) of kurtosis 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.
0.27
Mean skewness among attributes of the numeric type.
5.05
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
113.67
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.36
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.97
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.16
Second quartile (Median) of standard deviation of attributes of the numeric type.
40.94
Maximum kurtosis among attributes of the numeric type.
0.02
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
61460.68
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
-0.49
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
99.7
Percentage of numeric attributes.
13.47
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-5.53
Minimum skewness among attributes of the numeric type.
0.3
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
6.4
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.62
Third quartile of skewness among attributes of the numeric type.
25238.39
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.05
First quartile of kurtosis among attributes of the numeric type.
0.98
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
2.64
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.11
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
454.41
Mean of means among attributes of the numeric type.
0.06
First quartile of skewness among attributes of the numeric type.
0.25
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.07
First quartile of standard deviation of attributes of the numeric type.

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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