Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2346485

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2346485

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: CHEMBL2346485 (TID: 105673), and it has 11 rows and 162 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.

164 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
AACnumeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3snumeric10 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
ATS4enumeric9 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
ATS5vnumeric11 unique values
0 missing
ATS6mnumeric11 unique values
0 missing
ATS6pnumeric11 unique values
0 missing
ATS6vnumeric11 unique values
0 missing
ATS7mnumeric11 unique values
0 missing
ATS7pnumeric11 unique values
0 missing
ATS7vnumeric11 unique values
0 missing
ATS8enumeric11 unique values
0 missing
ATS8inumeric11 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATSC1inumeric10 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATSC3inumeric10 unique values
0 missing
ATSC4inumeric10 unique values
0 missing
ATSC5inumeric10 unique values
0 missing
ATSC6inumeric11 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC7vnumeric11 unique values
0 missing
ATSC8inumeric10 unique values
0 missing
ATSC8pnumeric11 unique values
0 missing
ATSC8vnumeric11 unique values
0 missing
BACnumeric10 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric10 unique values
0 missing
BIDnumeric8 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
Chi0_AEA.bo.numeric10 unique values
0 missing
Chi0_AEA.dm.numeric10 unique values
0 missing
Chi0_AEA.ed.numeric10 unique values
0 missing
Chi0_AEA.ri.numeric10 unique values
0 missing
Chi0_EAnumeric10 unique values
0 missing
Chi0_EA.bo.numeric10 unique values
0 missing
Chi0_EA.ed.numeric11 unique values
0 missing
Chi0_EA.ri.numeric10 unique values
0 missing
Chi1_AEA.bo.numeric10 unique values
0 missing
Chi1_AEA.dm.numeric10 unique values
0 missing
Chi1_AEA.ed.numeric10 unique values
0 missing
Chi1_AEA.ri.numeric10 unique values
0 missing
Chi1_EAnumeric10 unique values
0 missing
Chi1_EA.bo.numeric10 unique values
0 missing
Chi1_EA.ri.numeric10 unique values
0 missing
CIC3numeric9 unique values
0 missing
CIDnumeric10 unique values
0 missing
Eig07_AEA.bo.numeric10 unique values
0 missing
Eig07_EA.ri.numeric11 unique values
0 missing
Eig11_AEA.ed.numeric11 unique values
0 missing
Eig11_AEA.ri.numeric10 unique values
0 missing
Eig11_EAnumeric10 unique values
0 missing
Eig11_EA.bo.numeric9 unique values
0 missing
Eig11_EA.ed.numeric11 unique values
0 missing
Eig11_EA.ri.numeric9 unique values
0 missing
Eig12_AEA.bo.numeric11 unique values
0 missing
Eig12_AEA.ed.numeric11 unique values
0 missing
Eig12_AEA.ri.numeric10 unique values
0 missing
Eig12_EAnumeric8 unique values
0 missing
Eig12_EA.bo.numeric9 unique values
0 missing
Eig12_EA.ed.numeric9 unique values
0 missing
Eig12_EA.ri.numeric8 unique values
0 missing
Eig13_AEA.ed.numeric11 unique values
0 missing
Eig14_AEA.ed.numeric10 unique values
0 missing
Eta_alphanumeric9 unique values
0 missing
Eta_sh_xnumeric8 unique values
0 missing
GATS1inumeric10 unique values
0 missing
GATS2inumeric9 unique values
0 missing
GATS2pnumeric10 unique values
0 missing
GATS3mnumeric10 unique values
0 missing
GATS6enumeric11 unique values
0 missing
GATS6inumeric11 unique values
0 missing
GATS7inumeric11 unique values
0 missing
GNarnumeric10 unique values
0 missing
HDcpxnumeric10 unique values
0 missing
Hynumeric9 unique values
0 missing
IC0numeric10 unique values
0 missing
IDDMnumeric11 unique values
0 missing
IDMnumeric10 unique values
0 missing
IVDMnumeric10 unique values
0 missing
MATS1pnumeric9 unique values
0 missing
MATS1vnumeric10 unique values
0 missing
MATS2mnumeric10 unique values
0 missing
MATS2pnumeric10 unique values
0 missing
MATS3mnumeric9 unique values
0 missing
MATS6enumeric11 unique values
0 missing
MATS6inumeric11 unique values
0 missing
MATS6pnumeric11 unique values
0 missing
MATS6vnumeric10 unique values
0 missing
MATS8enumeric11 unique values
0 missing
MCDnumeric9 unique values
0 missing
MPC01numeric6 unique values
0 missing
MPC02numeric9 unique values
0 missing
MPC03numeric10 unique values
0 missing
MPC04numeric9 unique values
0 missing
MPC05numeric11 unique values
0 missing
MPC06numeric11 unique values
0 missing
MPC08numeric10 unique values
0 missing
MPC09numeric10 unique values
0 missing
MPC10numeric11 unique values
0 missing
MWC01numeric6 unique values
0 missing
MWC02numeric9 unique values
0 missing
MWC03numeric9 unique values
0 missing
MWC04numeric10 unique values
0 missing
MWC05numeric11 unique values
0 missing
MWC06numeric10 unique values
0 missing
MWC07numeric11 unique values
0 missing
MWC09numeric11 unique values
0 missing
nBOnumeric6 unique values
0 missing
nCnumeric7 unique values
0 missing
NsCH3numeric6 unique values
0 missing
PDInumeric10 unique values
0 missing
piIDnumeric10 unique values
0 missing
piPC01numeric8 unique values
0 missing
piPC03numeric9 unique values
0 missing
piPC04numeric10 unique values
0 missing
piPC05numeric10 unique values
0 missing
piPC06numeric11 unique values
0 missing
piPC07numeric11 unique values
0 missing
piPC08numeric11 unique values
0 missing
piPC09numeric11 unique values
0 missing
piPC10numeric10 unique values
0 missing
Polnumeric9 unique values
0 missing
Psi_e_0numeric11 unique values
0 missing
Psi_e_1numeric11 unique values
0 missing
Psi_i_0numeric10 unique values
0 missing
Psi_i_1numeric10 unique values
0 missing
P_VSA_LogP_1numeric9 unique values
0 missing
RDSQnumeric11 unique values
0 missing
SCBOnumeric8 unique values
0 missing
SIC0numeric9 unique values
0 missing
SIC3numeric10 unique values
0 missing
SM02_AEA.bo.numeric10 unique values
0 missing
SM02_AEA.ed.numeric10 unique values
0 missing
SM02_EAnumeric9 unique values
0 missing
SM02_EA.ed.numeric9 unique values
0 missing
SM02_EA.ri.numeric10 unique values
0 missing
SM03_AEA.ed.numeric10 unique values
0 missing
SM04_AEA.ed.numeric10 unique values
0 missing
SM04_EAnumeric10 unique values
0 missing
SM04_EA.ri.numeric10 unique values
0 missing
SM05_AEA.dm.numeric10 unique values
0 missing
SM06_AEA.dm.numeric8 unique values
0 missing
SM06_AEA.ri.numeric11 unique values
0 missing
SM06_EAnumeric9 unique values
0 missing
SM07_AEA.ri.numeric9 unique values
0 missing
SM08_AEA.bo.numeric10 unique values
0 missing
SNarnumeric10 unique values
0 missing
Spnumeric10 unique values
0 missing
SpAD_AEA.bo.numeric11 unique values
0 missing

62 properties

11
Number of instances (rows) of the dataset.
164
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.
163
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.
14.91
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
-0.36
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.
0.49
Mean skewness among attributes of the numeric type.
4.45
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
1.11
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.
0.59
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.39
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.15
Second quartile (Median) of standard deviation of attributes of the numeric type.
6.2
Maximum kurtosis among attributes of the numeric type.
-0.62
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
245.39
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.
-0.09
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.
99.39
Percentage of numeric attributes.
8.63
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.12
Minimum skewness among attributes of the numeric type.
0.61
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
2.37
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.76
Third quartile of skewness among attributes of the numeric type.
34.37
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.96
First quartile of kurtosis among attributes of the numeric type.
0.8
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.
1.44
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.42
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.
9.19
Mean of means among attributes of the numeric type.
0.33
First quartile of skewness among attributes of the numeric type.
0.61
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.09
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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