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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6125

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6125

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL6125 (TID: 101450), and it has 16 rows and 219 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.

221 features

pXC50 (target)numeric13 unique values
0 missing
molecule_id (row identifier)nominal16 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3vnumeric12 unique values
0 missing
ATS4pnumeric15 unique values
0 missing
ATS5pnumeric15 unique values
0 missing
ATS6pnumeric16 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
ATSC4pnumeric16 unique values
0 missing
ATSC5mnumeric16 unique values
0 missing
ATSC5pnumeric16 unique values
0 missing
ATSC6pnumeric16 unique values
0 missing
BIC3numeric11 unique values
0 missing
BLTA96numeric10 unique values
0 missing
BLTD48numeric10 unique values
0 missing
BLTF96numeric10 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
Chi0_EA.ri.numeric12 unique values
0 missing
CIC3numeric10 unique values
0 missing
Eig09_AEA.dm.numeric15 unique values
0 missing
Eig10_AEA.dm.numeric14 unique values
0 missing
Eta_Cnumeric16 unique values
0 missing
GATS2vnumeric9 unique values
0 missing
GATS4inumeric15 unique values
0 missing
GATS5vnumeric16 unique values
0 missing
GATS7enumeric16 unique values
0 missing
GATS7snumeric16 unique values
0 missing
MATS2mnumeric10 unique values
0 missing
MATS3vnumeric12 unique values
0 missing
MATS4inumeric12 unique values
0 missing
MATS5enumeric15 unique values
0 missing
MATS5mnumeric14 unique values
0 missing
MATS5snumeric16 unique values
0 missing
MATS8enumeric15 unique values
0 missing
MATS8mnumeric15 unique values
0 missing
MATS8snumeric16 unique values
0 missing
MLOGPnumeric10 unique values
0 missing
MLOGP2numeric10 unique values
0 missing
Psi_i_0numeric10 unique values
0 missing
Psi_i_1numeric12 unique values
0 missing
SAtotnumeric10 unique values
0 missing
SIC3numeric10 unique values
0 missing
Spnumeric10 unique values
0 missing
SpMAD_AEA.bo.numeric10 unique values
0 missing
SpMAD_AEA.ri.numeric14 unique values
0 missing
SpMAD_EAnumeric10 unique values
0 missing
SpMax4_Bh.p.numeric14 unique values
0 missing
SpMax6_Bh.v.numeric16 unique values
0 missing
SpMax8_Bh.m.numeric16 unique values
0 missing
Svnumeric10 unique values
0 missing
VvdwMGnumeric10 unique values
0 missing
VvdwZAZnumeric10 unique values
0 missing
Vxnumeric10 unique values
0 missing
X0solnumeric8 unique values
0 missing
X1Anumeric7 unique values
0 missing
X1Kupnumeric12 unique values
0 missing
X1solnumeric10 unique values
0 missing
X3solnumeric13 unique values
0 missing
SpAD_AEA.dm.numeric16 unique values
0 missing
SpAD_AEA.ri.numeric16 unique values
0 missing
AMRnumeric10 unique values
0 missing
Eta_alphanumeric10 unique values
0 missing
S1Knumeric10 unique values
0 missing
SpMax8_Bh.p.numeric13 unique values
0 missing
SpMax8_Bh.v.numeric12 unique values
0 missing
X0vnumeric10 unique values
0 missing
X1vnumeric12 unique values
0 missing
ATS4vnumeric16 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
ATSC3enumeric12 unique values
0 missing
ATSC8pnumeric16 unique values
0 missing
Chi1_EA.ri.numeric16 unique values
0 missing
Eig08_AEA.bo.numeric11 unique values
0 missing
Eig08_EAnumeric11 unique values
0 missing
Eig08_EA.bo.numeric11 unique values
0 missing
Eig08_EA.ri.numeric13 unique values
0 missing
Eig09_AEA.ed.numeric11 unique values
0 missing
Eig11_EA.ri.numeric13 unique values
0 missing
Eig13_AEA.ed.numeric9 unique values
0 missing
Eig15_EA.ri.numeric16 unique values
0 missing
Eta_epsi_Anumeric10 unique values
0 missing
Eta_sh_ynumeric10 unique values
0 missing
GGI4numeric9 unique values
0 missing
Menumeric10 unique values
0 missing
MPC05numeric8 unique values
0 missing
MPC09numeric11 unique values
0 missing
piPC05numeric11 unique values
0 missing
piPC09numeric11 unique values
0 missing
SM02_AEA.dm.numeric11 unique values
0 missing
SpAD_AEA.ed.numeric11 unique values
0 missing
SpAD_EAnumeric11 unique values
0 missing
SpAD_EA.bo.numeric11 unique values
0 missing
SpAD_EA.ed.numeric11 unique values
0 missing
SpMax8_Bh.s.numeric16 unique values
0 missing
X5numeric11 unique values
0 missing
XMODnumeric12 unique values
0 missing
SpMAD_EA.bo.numeric10 unique values
0 missing
GATS3vnumeric11 unique values
0 missing
X3Anumeric8 unique values
0 missing
ATSC3pnumeric12 unique values
0 missing
Chi1_AEA.bo.numeric11 unique values
0 missing
Chi1_AEA.dm.numeric11 unique values
0 missing
Chi1_AEA.ed.numeric11 unique values
0 missing
Chi1_AEA.ri.numeric11 unique values
0 missing
Chi1_EAnumeric11 unique values
0 missing
Eig11_AEA.bo.numeric10 unique values
0 missing
Eig11_EAnumeric9 unique values
0 missing
Eig11_EA.bo.numeric10 unique values
0 missing
Eig11_EA.ed.numeric10 unique values
0 missing
Eig12_AEA.bo.numeric9 unique values
0 missing
Eig12_EAnumeric10 unique values
0 missing
Eig12_EA.bo.numeric9 unique values
0 missing
GATS5mnumeric16 unique values
0 missing
MPC08numeric10 unique values
0 missing
piPC04numeric11 unique values
0 missing
piPC06numeric11 unique values
0 missing
piPC08numeric11 unique values
0 missing
piPC10numeric11 unique values
0 missing
SM05_AEA.dm.numeric9 unique values
0 missing
SM06_AEA.dm.numeric10 unique values
0 missing
SM06_AEA.ri.numeric10 unique values
0 missing
SpAD_AEA.bo.numeric11 unique values
0 missing
SpMAD_EA.dm.numeric7 unique values
0 missing
SpMaxA_EA.dm.numeric7 unique values
0 missing
X2numeric11 unique values
0 missing
X4numeric11 unique values
0 missing
ATS5vnumeric16 unique values
0 missing
Eig15_EAnumeric11 unique values
0 missing
Eig15_EA.bo.numeric11 unique values
0 missing
Eig15_EA.ed.numeric9 unique values
0 missing
HDcpxnumeric10 unique values
0 missing
IDMnumeric11 unique values
0 missing
MWC04numeric11 unique values
0 missing
MWC05numeric11 unique values
0 missing
MWC06numeric11 unique values
0 missing
MWC07numeric11 unique values
0 missing
MWC08numeric11 unique values
0 missing
MWC09numeric11 unique values
0 missing
MWC10numeric11 unique values
0 missing
RDSQnumeric11 unique values
0 missing
SM02_EA.ed.numeric11 unique values
0 missing
SM04_EA.ed.numeric11 unique values
0 missing
SM05_AEA.ed.numeric11 unique values
0 missing
SM05_EA.ed.numeric11 unique values
0 missing
SM06_AEA.bo.numeric10 unique values
0 missing
SM06_AEA.ed.numeric11 unique values
0 missing
SM06_EAnumeric11 unique values
0 missing
SM06_EA.bo.numeric11 unique values
0 missing
SM06_EA.ed.numeric11 unique values
0 missing
SM07_AEA.bo.numeric11 unique values
0 missing
SM07_AEA.ed.numeric11 unique values
0 missing
SM07_EAnumeric11 unique values
0 missing
SM07_EA.bo.numeric11 unique values
0 missing
SM07_EA.ed.numeric11 unique values
0 missing
SM08_AEA.bo.numeric11 unique values
0 missing
SM08_AEA.ed.numeric11 unique values
0 missing
SM08_EAnumeric11 unique values
0 missing
SM08_EA.bo.numeric11 unique values
0 missing
SM08_EA.ed.numeric11 unique values
0 missing
SM09_AEA.dm.numeric11 unique values
0 missing
SM09_AEA.ed.numeric11 unique values
0 missing
SM09_EAnumeric11 unique values
0 missing
SM09_EA.bo.numeric11 unique values
0 missing
SM09_EA.ed.numeric11 unique values
0 missing
SM10_AEA.ed.numeric11 unique values
0 missing
SM10_AEA.ri.numeric9 unique values
0 missing
SM10_EAnumeric11 unique values
0 missing
SM11_AEA.ed.numeric11 unique values
0 missing
SM11_EAnumeric11 unique values
0 missing
SM12_AEA.ed.numeric11 unique values
0 missing
SM12_EAnumeric11 unique values
0 missing
SM13_AEA.ed.numeric11 unique values
0 missing
SM13_EAnumeric11 unique values
0 missing
SM14_AEA.ed.numeric11 unique values
0 missing
SM14_EAnumeric11 unique values
0 missing
SM15_AEA.ed.numeric11 unique values
0 missing
SM15_EAnumeric11 unique values
0 missing
SpDiam_AEA.bo.numeric11 unique values
0 missing
SRW08numeric11 unique values
0 missing
SRW10numeric11 unique values
0 missing
TWCnumeric11 unique values
0 missing
X5Anumeric7 unique values
0 missing
GATS6snumeric16 unique values
0 missing
X3vnumeric16 unique values
0 missing
MATS6snumeric16 unique values
0 missing
ATS7mnumeric16 unique values
0 missing
C.numeric5 unique values
0 missing
DBInumeric7 unique values
0 missing
Eig01_EA.dm.numeric4 unique values
0 missing
Eig02_EA.dm.numeric4 unique values
0 missing
Eig11_AEA.dm.numeric11 unique values
0 missing
GATS7vnumeric15 unique values
0 missing
N.numeric4 unique values
0 missing
P_VSA_LogP_7numeric5 unique values
0 missing
RBFnumeric5 unique values
0 missing
SM02_EA.dm.numeric4 unique values
0 missing
SM04_EA.dm.numeric4 unique values
0 missing
SM06_EA.dm.numeric4 unique values
0 missing
SM08_EA.dm.numeric4 unique values
0 missing
SM10_EA.dm.numeric4 unique values
0 missing
SM12_EA.dm.numeric4 unique values
0 missing
SM14_EA.dm.numeric4 unique values
0 missing
SpAD_EA.dm.numeric4 unique values
0 missing
SpDiam_EA.dm.numeric4 unique values
0 missing
SpMax_EA.dm.numeric4 unique values
0 missing
X2vnumeric16 unique values
0 missing
X4vnumeric16 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2snumeric14 unique values
0 missing
ATS3mnumeric12 unique values
0 missing
ATS7vnumeric16 unique values
0 missing
ATSC4enumeric16 unique values
0 missing
ATSC5vnumeric16 unique values
0 missing
ATSC6vnumeric16 unique values
0 missing

62 properties

16
Number of instances (rows) of the dataset.
221
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.
220
Number of numeric attributes.
1
Number of nominal attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
99.55
Percentage of numeric attributes.
0.45
Percentage of nominal attributes.
First quartile of entropy among attributes.
0.23
First quartile of kurtosis among attributes of the numeric type.
0.67
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-2.42
First quartile of skewness among attributes of the numeric type.
0.16
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
1.87
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.37
Second quartile (Median) of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
-1.26
Second quartile (Median) of skewness among attributes of the numeric type.
0.28
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
6.89
Third quartile of kurtosis among attributes of the numeric type.
10.27
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
-0.35
Third quartile of skewness among attributes of the numeric type.
0.61
Third quartile of standard deviation of attributes of the numeric type.
0.41
Average class difference between consecutive instances.
11.67
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
13.81
Number of attributes divided by the number of instances.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
Percentage of instances belonging to the most frequent class.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
15.25
Maximum kurtosis among attributes of the numeric type.
284.61
Maximum of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
3.79
Maximum skewness among attributes of the numeric type.
18.81
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
3.85
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
Average mutual information between the nominal attributes and the target attribute.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Average number of distinct values among the attributes of the nominal type.
-1.16
Mean skewness among attributes of the numeric type.
0.92
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.09
Minimum kurtosis among attributes of the numeric type.
-3.96
Minimum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
-3.87
Minimum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.

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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