Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2669

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2669

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL2669 (TID: 17130), and it has 36 rows and 246 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.

248 features

pXC50 (target)numeric30 unique values
0 missing
molecule_id (row identifier)nominal36 unique values
0 missing
CATS2D_08_DLnumeric15 unique values
0 missing
ATS1mnumeric31 unique values
0 missing
ATS2enumeric29 unique values
0 missing
ATS2inumeric31 unique values
0 missing
ATS2pnumeric31 unique values
0 missing
ATS2vnumeric30 unique values
0 missing
ATS5vnumeric31 unique values
0 missing
ATS6enumeric31 unique values
0 missing
ATS6inumeric31 unique values
0 missing
ATS6mnumeric31 unique values
0 missing
ATS6pnumeric31 unique values
0 missing
ATS6vnumeric31 unique values
0 missing
ATS7enumeric29 unique values
0 missing
ATS7inumeric29 unique values
0 missing
ATS7mnumeric29 unique values
0 missing
ATS7pnumeric29 unique values
0 missing
ATS7vnumeric29 unique values
0 missing
ATS8enumeric28 unique values
0 missing
ATS8inumeric28 unique values
0 missing
ATS8mnumeric28 unique values
0 missing
ATS8pnumeric28 unique values
0 missing
ATS8vnumeric28 unique values
0 missing
ATSC2inumeric31 unique values
0 missing
ATSC4enumeric31 unique values
0 missing
ATSC5enumeric31 unique values
0 missing
ATSC6enumeric31 unique values
0 missing
ATSC6inumeric31 unique values
0 missing
ATSC6pnumeric31 unique values
0 missing
ATSC6vnumeric31 unique values
0 missing
ATSC7enumeric29 unique values
0 missing
ATSC7inumeric29 unique values
0 missing
ATSC7mnumeric29 unique values
0 missing
ATSC7pnumeric29 unique values
0 missing
ATSC7vnumeric29 unique values
0 missing
ATSC8enumeric28 unique values
0 missing
ATSC8inumeric28 unique values
0 missing
ATSC8mnumeric28 unique values
0 missing
ATSC8pnumeric28 unique values
0 missing
ATSC8vnumeric28 unique values
0 missing
BBInumeric25 unique values
0 missing
CATS2D_07_LLnumeric18 unique values
0 missing
CATS2D_08_ALnumeric16 unique values
0 missing
CATS2D_09_DLnumeric11 unique values
0 missing
CATS2D_09_LLnumeric16 unique values
0 missing
Chi0_EA.bo.numeric31 unique values
0 missing
Chi1_AEA.bo.numeric31 unique values
0 missing
Chi1_AEA.dm.numeric31 unique values
0 missing
Chi1_AEA.ed.numeric31 unique values
0 missing
Chi1_AEA.ri.numeric31 unique values
0 missing
Chi1_EAnumeric31 unique values
0 missing
Chi1_EA.bo.numeric31 unique values
0 missing
Chi1_EA.ri.numeric31 unique values
0 missing
Eig08_EA.ed.numeric30 unique values
0 missing
Eig08_EA.ri.numeric30 unique values
0 missing
Eig09_AEA.dm.numeric28 unique values
0 missing
Eig09_AEA.ed.numeric27 unique values
0 missing
Eig10_AEA.dm.numeric23 unique values
0 missing
Eig11_AEA.bo.numeric28 unique values
0 missing
Eig11_AEA.dm.numeric24 unique values
0 missing
Eig11_AEA.ed.numeric26 unique values
0 missing
Eig11_EA.ed.numeric31 unique values
0 missing
Eig12_AEA.dm.numeric25 unique values
0 missing
Eig13_AEA.bo.numeric28 unique values
0 missing
Eig13_AEA.ri.numeric29 unique values
0 missing
Eig13_EAnumeric29 unique values
0 missing
Eig13_EA.ri.numeric29 unique values
0 missing
Eig14_AEA.ed.numeric24 unique values
0 missing
Eig14_AEA.ri.numeric27 unique values
0 missing
Eig14_EA.ed.numeric28 unique values
0 missing
Eig14_EA.ri.numeric28 unique values
0 missing
Eig15_AEA.ed.numeric27 unique values
0 missing
Eig15_EA.ed.numeric30 unique values
0 missing
GGI10numeric22 unique values
0 missing
GGI3numeric28 unique values
0 missing
GGI6numeric27 unique values
0 missing
GGI7numeric26 unique values
0 missing
GGI8numeric22 unique values
0 missing
GGI9numeric23 unique values
0 missing
MAXDNnumeric30 unique values
0 missing
MPC01numeric24 unique values
0 missing
MPC02numeric25 unique values
0 missing
MWC01numeric24 unique values
0 missing
MWC02numeric30 unique values
0 missing
MWC03numeric30 unique values
0 missing
nBOnumeric24 unique values
0 missing
nCnumeric21 unique values
0 missing
ON1Vnumeric30 unique values
0 missing
Psi_i_0numeric31 unique values
0 missing
Psi_i_1numeric31 unique values
0 missing
SM02_EAnumeric25 unique values
0 missing
SM02_EA.ri.numeric29 unique values
0 missing
SM03_AEA.ri.numeric30 unique values
0 missing
SM04_AEA.bo.numeric31 unique values
0 missing
SM06_AEA.ri.numeric31 unique values
0 missing
SM07_AEA.dm.numeric29 unique values
0 missing
SM09_AEA.ri.numeric28 unique values
0 missing
SM10_AEA.ri.numeric30 unique values
0 missing
SNarnumeric28 unique values
0 missing
SpAD_AEA.bo.numeric31 unique values
0 missing
SpAD_AEA.dm.numeric31 unique values
0 missing
SpAD_AEA.ri.numeric31 unique values
0 missing
SpAD_EAnumeric31 unique values
0 missing
SpAD_EA.ed.numeric31 unique values
0 missing
SpAD_EA.ri.numeric31 unique values
0 missing
SpMax4_Bh.e.numeric30 unique values
0 missing
SpMax4_Bh.i.numeric28 unique values
0 missing
SpMax6_Bh.v.numeric30 unique values
0 missing
SpMax7_Bh.p.numeric29 unique values
0 missing
SpMin2_Bh.p.numeric26 unique values
0 missing
SpMin4_Bh.i.numeric27 unique values
0 missing
SpMin4_Bh.m.numeric27 unique values
0 missing
SpMin7_Bh.e.numeric30 unique values
0 missing
SpMin7_Bh.i.numeric29 unique values
0 missing
SpMin7_Bh.m.numeric26 unique values
0 missing
SpMin7_Bh.v.numeric30 unique values
0 missing
SpMin8_Bh.m.numeric28 unique values
0 missing
SRW02numeric24 unique values
0 missing
SRW04numeric30 unique values
0 missing
X1Kupnumeric31 unique values
0 missing
X1MulPernumeric31 unique values
0 missing
X1Pernumeric31 unique values
0 missing
X1vnumeric31 unique values
0 missing
X3numeric31 unique values
0 missing
X3solnumeric31 unique values
0 missing
Xtnumeric24 unique values
0 missing
ZM1numeric30 unique values
0 missing
ZM2numeric30 unique values
0 missing
CATS2D_04_DLnumeric10 unique values
0 missing
SpMax3_Bh.e.numeric27 unique values
0 missing
SpMax3_Bh.i.numeric28 unique values
0 missing
SsOHnumeric26 unique values
0 missing
Rperimnumeric11 unique values
0 missing
TRSnumeric12 unique values
0 missing
AMRnumeric31 unique values
0 missing
ATS5mnumeric30 unique values
0 missing
BIDnumeric29 unique values
0 missing
CATS2D_07_DNnumeric3 unique values
0 missing
Chi0_AEA.bo.numeric31 unique values
0 missing
Chi0_AEA.dm.numeric31 unique values
0 missing
Chi0_AEA.ed.numeric31 unique values
0 missing
Chi0_AEA.ri.numeric31 unique values
0 missing
Chi0_EAnumeric31 unique values
0 missing
Chi0_EA.ri.numeric31 unique values
0 missing
CIDnumeric31 unique values
0 missing
Eig07_AEA.bo.numeric25 unique values
0 missing
Eig13_AEA.dm.numeric29 unique values
0 missing
Eig14_AEA.dm.numeric30 unique values
0 missing
Eig15_AEA.bo.numeric24 unique values
0 missing
Eig15_AEA.dm.numeric30 unique values
0 missing
Eig15_AEA.ri.numeric28 unique values
0 missing
Eig15_EA.ri.numeric30 unique values
0 missing
Eta_alphanumeric28 unique values
0 missing
HDcpxnumeric31 unique values
0 missing
IDDMnumeric31 unique values
0 missing
IDMnumeric31 unique values
0 missing
IVDMnumeric31 unique values
0 missing
piIDnumeric30 unique values
0 missing
piPC02numeric29 unique values
0 missing
piPC03numeric29 unique values
0 missing
Psi_e_0numeric31 unique values
0 missing
SM02_AEA.bo.numeric29 unique values
0 missing
SM02_EA.bo.numeric29 unique values
0 missing
SM03_AEA.bo.numeric30 unique values
0 missing
SpAD_EA.bo.numeric31 unique values
0 missing
SpMax4_Bh.m.numeric27 unique values
0 missing
SpMax7_Bh.e.numeric29 unique values
0 missing
SpMax7_Bh.i.numeric29 unique values
0 missing
SpMax7_Bh.v.numeric30 unique values
0 missing
SpMax8_Bh.p.numeric29 unique values
0 missing
SpMax8_Bh.v.numeric30 unique values
0 missing
SpMin5_Bh.v.numeric26 unique values
0 missing
SpMin7_Bh.p.numeric30 unique values
0 missing
SpMin8_Bh.e.numeric27 unique values
0 missing
SpMin8_Bh.i.numeric23 unique values
0 missing
X1numeric31 unique values
0 missing
X1Madnumeric31 unique values
0 missing
X1solnumeric31 unique values
0 missing
XMODnumeric31 unique values
0 missing
ZM1Pernumeric31 unique values
0 missing
ZM2Kupnumeric31 unique values
0 missing
ZM2MulPernumeric31 unique values
0 missing
ZM2Pernumeric31 unique values
0 missing
ZM2Vnumeric30 unique values
0 missing
CATS2D_08_LLnumeric17 unique values
0 missing
P_VSA_s_3numeric29 unique values
0 missing
Eig10_AEA.ri.numeric29 unique values
0 missing
Eig09_EA.ed.numeric24 unique values
0 missing
SM04_AEA.ri.numeric24 unique values
0 missing
SpMin6_Bh.s.numeric20 unique values
0 missing
X5numeric31 unique values
0 missing
ATSC2snumeric31 unique values
0 missing
Hynumeric30 unique values
0 missing
SM08_EAnumeric31 unique values
0 missing
SpMax3_Bh.p.numeric28 unique values
0 missing
ATS1pnumeric30 unique values
0 missing
ATS1vnumeric31 unique values
0 missing
ATSC1vnumeric31 unique values
0 missing
ATSC2vnumeric31 unique values
0 missing
Eig11_EA.bo.numeric28 unique values
0 missing
SpMin5_Bh.m.numeric28 unique values
0 missing
SpMin5_Bh.s.numeric24 unique values
0 missing
BACnumeric30 unique values
0 missing
ATS1enumeric31 unique values
0 missing
ATS2mnumeric31 unique values
0 missing
ATS7snumeric29 unique values
0 missing
ATSC2pnumeric31 unique values
0 missing
ATSC3mnumeric31 unique values
0 missing
ATSC4mnumeric31 unique values
0 missing
ATSC4pnumeric31 unique values
0 missing
ATSC4vnumeric31 unique values
0 missing
ATSC6mnumeric31 unique values
0 missing
CATS2D_03_ALnumeric16 unique values
0 missing
CATS2D_05_LLnumeric16 unique values
0 missing
CATS2D_06_DLnumeric14 unique values
0 missing
CATS2D_06_LLnumeric13 unique values
0 missing
CATS2D_09_ALnumeric17 unique values
0 missing
CIC0numeric29 unique values
0 missing
Dznumeric29 unique values
0 missing
Eig02_AEA.dm.numeric25 unique values
0 missing
Eig03_AEA.bo.numeric27 unique values
0 missing
Eig03_AEA.ri.numeric29 unique values
0 missing
Eig03_EAnumeric27 unique values
0 missing
Eig04_EAnumeric28 unique values
0 missing
Eig05_AEA.ed.numeric23 unique values
0 missing
Eig05_EA.ed.numeric25 unique values
0 missing
Eig06_AEA.ri.numeric29 unique values
0 missing
Eig06_EAnumeric28 unique values
0 missing
Eig06_EA.ri.numeric29 unique values
0 missing
Eig09_AEA.ri.numeric25 unique values
0 missing
Eig09_EAnumeric25 unique values
0 missing
Eig09_EA.ri.numeric27 unique values
0 missing
Eig13_AEA.ed.numeric29 unique values
0 missing
Eig13_EA.ed.numeric28 unique values
0 missing
Eig15_EAnumeric28 unique values
0 missing
Eta_Lnumeric31 unique values
0 missing
GGI2numeric17 unique values
0 missing
IDDEnumeric30 unique values
0 missing
MPC04numeric30 unique values
0 missing
MPC06numeric29 unique values
0 missing
MWnumeric30 unique values
0 missing
MWC06numeric31 unique values
0 missing
MWC07numeric31 unique values
0 missing
MWC08numeric31 unique values
0 missing
MWC09numeric31 unique values
0 missing
nBTnumeric28 unique values
0 missing
nCrsnumeric9 unique values
0 missing

62 properties

36
Number of instances (rows) of the dataset.
248
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.
247
Number of numeric attributes.
1
Number of nominal attributes.
16.42
Mean standard deviation of 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.
Minimal entropy among attributes.
-0.09
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.81
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
1.65
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.47
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
5.72
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
-1.27
Third quartile of kurtosis among attributes of the numeric type.
761.34
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.6
Percentage of numeric attributes.
17.08
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.8
Minimum skewness among attributes of the numeric type.
0.4
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.
0.07
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.23
Third quartile of skewness among attributes of the numeric type.
1.96
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.65
First quartile of kurtosis among attributes of the numeric type.
10.29
Third quartile of standard deviation of attributes of the numeric type.
395.63
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.89
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-1.27
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.
28.89
Mean of means among attributes of the numeric type.
-0.34
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.66
First quartile of standard deviation of attributes of the numeric type.
-0.67
Average class difference between consecutive instances.
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.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
-1.57
Second quartile (Median) of kurtosis among attributes of the numeric type.
6.89
Number of attributes divided by the number of instances.
-0.05
Mean skewness among attributes of the numeric type.
4.22
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.

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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