Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3240

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3240

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: CHEMBL3240 (TID: 11068), and it has 12 rows and 231 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.

233 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
AACnumeric11 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMRnumeric11 unique values
0 missing
ARRnumeric5 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS1pnumeric11 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric11 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS2snumeric11 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric11 unique values
0 missing
ATS3mnumeric11 unique values
0 missing
ATS3pnumeric11 unique values
0 missing
ATS3snumeric11 unique values
0 missing
ATS3vnumeric11 unique values
0 missing
ATS4enumeric11 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS4mnumeric11 unique values
0 missing
ATS4pnumeric11 unique values
0 missing
ATS4snumeric11 unique values
0 missing
ATS4vnumeric11 unique values
0 missing
ATS5enumeric11 unique values
0 missing
ATS5inumeric11 unique values
0 missing
ATS5mnumeric11 unique values
0 missing
ATS5pnumeric11 unique values
0 missing
ATS5snumeric11 unique values
0 missing
ATS5vnumeric11 unique values
0 missing
ATS6enumeric11 unique values
0 missing
ATS6inumeric11 unique values
0 missing
ATS6mnumeric11 unique values
0 missing
ATS6pnumeric11 unique values
0 missing
ATS6snumeric11 unique values
0 missing
ATS6vnumeric11 unique values
0 missing
ATS7enumeric11 unique values
0 missing
ATS7inumeric11 unique values
0 missing
ATS7mnumeric11 unique values
0 missing
ATS7pnumeric11 unique values
0 missing
ATS7snumeric11 unique values
0 missing
ATS7vnumeric11 unique values
0 missing
ATS8enumeric11 unique values
0 missing
ATS8inumeric11 unique values
0 missing
ATS8mnumeric11 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATS8vnumeric11 unique values
0 missing
ATSC1inumeric11 unique values
0 missing
ATSC1mnumeric11 unique values
0 missing
ATSC1pnumeric11 unique values
0 missing
ATSC1vnumeric11 unique values
0 missing
ATSC2inumeric11 unique values
0 missing
ATSC2mnumeric11 unique values
0 missing
ATSC2pnumeric11 unique values
0 missing
ATSC2vnumeric11 unique values
0 missing
ATSC3inumeric11 unique values
0 missing
ATSC3mnumeric11 unique values
0 missing
ATSC3pnumeric11 unique values
0 missing
ATSC3vnumeric11 unique values
0 missing
ATSC4inumeric11 unique values
0 missing
ATSC4mnumeric11 unique values
0 missing
ATSC4pnumeric11 unique values
0 missing
ATSC4vnumeric11 unique values
0 missing
ATSC5inumeric11 unique values
0 missing
ATSC5mnumeric11 unique values
0 missing
ATSC5pnumeric11 unique values
0 missing
ATSC5vnumeric11 unique values
0 missing
ATSC6inumeric11 unique values
0 missing
ATSC6mnumeric11 unique values
0 missing
ATSC6pnumeric11 unique values
0 missing
ATSC6vnumeric11 unique values
0 missing
ATSC7inumeric11 unique values
0 missing
ATSC7mnumeric11 unique values
0 missing
ATSC7pnumeric11 unique values
0 missing
ATSC7vnumeric11 unique values
0 missing
ATSC8inumeric11 unique values
0 missing
ATSC8mnumeric11 unique values
0 missing
ATSC8pnumeric11 unique values
0 missing
ATSC8vnumeric11 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric11 unique values
0 missing
BIC0numeric11 unique values
0 missing
BIDnumeric11 unique values
0 missing
C.024numeric5 unique values
0 missing
C.040numeric4 unique values
0 missing
CATS2D_01_LLnumeric9 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric10 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
CATS2D_03_LLnumeric9 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
CATS2D_08_DAnumeric5 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CENTnumeric11 unique values
0 missing
Chi0_AEA.bo.numeric11 unique values
0 missing
Chi0_AEA.dm.numeric11 unique values
0 missing
Chi0_AEA.ed.numeric11 unique values
0 missing
Chi0_AEA.ri.numeric11 unique values
0 missing
Chi0_EAnumeric11 unique values
0 missing
Chi0_EA.bo.numeric11 unique values
0 missing
Chi0_EA.dm.numeric8 unique values
0 missing
Chi0_EA.ed.numeric11 unique values
0 missing
Chi0_EA.ri.numeric11 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
Chi1_EA.bo.numeric11 unique values
0 missing
Chi1_EA.dm.numeric8 unique values
0 missing
Chi1_EA.ed.numeric11 unique values
0 missing
Chi1_EA.ri.numeric11 unique values
0 missing
CIC0numeric11 unique values
0 missing
CIDnumeric11 unique values
0 missing
CSInumeric11 unique values
0 missing
DBInumeric11 unique values
0 missing
D.Dtr06numeric11 unique values
0 missing
DELSnumeric11 unique values
0 missing
DLS_04numeric3 unique values
0 missing
Dznumeric11 unique values
0 missing
ECCnumeric11 unique values
0 missing
Eig01_AEA.ri.numeric6 unique values
0 missing
Eig01_EA.ri.numeric6 unique values
0 missing
Eig02_EA.ri.numeric6 unique values
0 missing
Eig06_AEA.dm.numeric8 unique values
0 missing
Eig07_AEA.dm.numeric7 unique values
0 missing
Eig08_AEA.dm.numeric6 unique values
0 missing
Eig09_EA.dm.numeric4 unique values
0 missing
Eig10_AEA.bo.numeric11 unique values
0 missing
Eig10_EA.bo.numeric11 unique values
0 missing
Eig11_AEA.bo.numeric10 unique values
0 missing
Eig11_AEA.dm.numeric10 unique values
0 missing
Eig11_EA.bo.numeric11 unique values
0 missing
Eig12_AEA.bo.numeric10 unique values
0 missing
Eig12_AEA.dm.numeric9 unique values
0 missing
Eig12_EA.bo.numeric11 unique values
0 missing
Eig12_EA.ri.numeric11 unique values
0 missing
Eig13_AEA.bo.numeric10 unique values
0 missing
Eig13_AEA.dm.numeric10 unique values
0 missing
Eig13_EA.bo.numeric11 unique values
0 missing
Eig13_EA.dm.numeric3 unique values
0 missing
Eig13_EA.ri.numeric10 unique values
0 missing
Eig14_AEA.bo.numeric11 unique values
0 missing
Eig14_AEA.dm.numeric10 unique values
0 missing
Eig14_AEA.ri.numeric11 unique values
0 missing
Eig14_EAnumeric11 unique values
0 missing
Eig14_EA.bo.numeric11 unique values
0 missing
Eig14_EA.dm.numeric3 unique values
0 missing
Eig14_EA.ri.numeric10 unique values
0 missing
Eig15_AEA.bo.numeric11 unique values
0 missing
Eig15_AEA.dm.numeric10 unique values
0 missing
Eig15_AEA.ri.numeric10 unique values
0 missing
Eig15_EAnumeric10 unique values
0 missing
Eig15_EA.bo.numeric11 unique values
0 missing
Eig15_EA.dm.numeric3 unique values
0 missing
Eig15_EA.ri.numeric11 unique values
0 missing
Eta_alphanumeric11 unique values
0 missing
Eta_alpha_Anumeric10 unique values
0 missing
Eta_Bnumeric8 unique values
0 missing
Eta_B_Anumeric8 unique values
0 missing
Eta_betanumeric11 unique values
0 missing
Eta_betaSnumeric11 unique values
0 missing
Eta_betaS_Anumeric10 unique values
0 missing
Eta_Cnumeric11 unique values
0 missing
Eta_epsinumeric11 unique values
0 missing
Eta_epsi_Anumeric10 unique values
0 missing
Eta_Fnumeric11 unique values
0 missing
Eta_F_Anumeric11 unique values
0 missing
Eta_FLnumeric8 unique values
0 missing
Eta_Lnumeric11 unique values
0 missing
Eta_sh_pnumeric11 unique values
0 missing
Eta_sh_ynumeric11 unique values
0 missing
GATS2inumeric11 unique values
0 missing
GATS2snumeric11 unique values
0 missing
GATS3enumeric11 unique values
0 missing
GATS3mnumeric10 unique values
0 missing
GATS3snumeric11 unique values
0 missing
GATS4inumeric9 unique values
0 missing
GATS6enumeric11 unique values
0 missing
GATS6inumeric11 unique values
0 missing
GATS7inumeric11 unique values
0 missing
GATS7pnumeric11 unique values
0 missing
GATS7vnumeric11 unique values
0 missing
GATS8enumeric11 unique values
0 missing
GATS8pnumeric11 unique values
0 missing
GATS8snumeric11 unique values
0 missing
GATS8vnumeric11 unique values
0 missing
GGI1numeric8 unique values
0 missing
GGI10numeric9 unique values
0 missing
GGI2numeric7 unique values
0 missing
GGI3numeric8 unique values
0 missing
GGI4numeric8 unique values
0 missing
GGI5numeric7 unique values
0 missing
GGI7numeric8 unique values
0 missing
GGI8numeric8 unique values
0 missing
GGI9numeric9 unique values
0 missing
GMTInumeric11 unique values
0 missing
GMTIVnumeric11 unique values
0 missing
HDcpxnumeric11 unique values
0 missing
HNarnumeric10 unique values
0 missing
IACnumeric11 unique values
0 missing
IC0numeric11 unique values
0 missing
IC3numeric11 unique values
0 missing
IC4numeric11 unique values
0 missing
IC5numeric11 unique values
0 missing
IDDEnumeric11 unique values
0 missing
IDDMnumeric11 unique values
0 missing
IDETnumeric11 unique values
0 missing
IDMnumeric11 unique values
0 missing
IDMTnumeric11 unique values
0 missing
ISIZnumeric11 unique values
0 missing
IVDMnumeric11 unique values
0 missing
JGI1numeric11 unique values
0 missing
JGI2numeric10 unique values
0 missing
JGI3numeric10 unique values
0 missing
JGI6numeric7 unique values
0 missing
JGI7numeric5 unique values
0 missing
JGTnumeric11 unique values
0 missing
LPRSnumeric11 unique values
0 missing
MATS1inumeric10 unique values
0 missing

62 properties

12
Number of instances (rows) of the dataset.
233
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.
232
Number of numeric attributes.
1
Number of nominal attributes.
2491.86
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.
0.4
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.8
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
1.37
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-3.54
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
8.53
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
-0.42
Third quartile of kurtosis among attributes of the numeric type.
216839.17
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.57
Percentage of numeric attributes.
15.6
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.36
Minimum skewness among attributes of the numeric type.
0.43
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.
0.82
Third quartile of skewness among attributes of the numeric type.
2.75
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.4
First quartile of kurtosis among attributes of the numeric type.
10.79
Third quartile of standard deviation of attributes of the numeric type.
281133.98
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.1
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.73
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.
1885.91
Mean of means among attributes of the numeric type.
-0.04
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.71
First quartile of standard deviation of attributes of the numeric type.
0.22
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.
-0.97
Second quartile (Median) of kurtosis among attributes of the numeric type.
19.42
Number of attributes divided by the number of instances.
0.41
Mean skewness among attributes of the numeric type.
4.24
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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