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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3986

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3986

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: CHEMBL3986 (TID: 100669), and it has 15 rows and 50 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.

52 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal15 unique values
0 missing
Eig08_AEA.bo.numeric9 unique values
0 missing
Eig08_AEA.ri.numeric11 unique values
0 missing
Eig08_EAnumeric8 unique values
0 missing
Eig08_EA.bo.numeric10 unique values
0 missing
Eig08_EA.ed.numeric10 unique values
0 missing
Eig08_EA.ri.numeric10 unique values
0 missing
Eta_sh_ynumeric12 unique values
0 missing
GGI7numeric10 unique values
0 missing
SM02_AEA.dm.numeric8 unique values
0 missing
SM03_AEA.ri.numeric10 unique values
0 missing
CIC3numeric9 unique values
0 missing
CIC4numeric9 unique values
0 missing
CIC5numeric9 unique values
0 missing
IVDEnumeric8 unique values
0 missing
SIC3numeric8 unique values
0 missing
SIC4numeric8 unique values
0 missing
SIC5numeric8 unique values
0 missing
IC1numeric11 unique values
0 missing
IDDEnumeric10 unique values
0 missing
JGI5numeric7 unique values
0 missing
JGI7numeric8 unique values
0 missing
MATS4mnumeric15 unique values
0 missing
ON0Vnumeric12 unique values
0 missing
PW4numeric5 unique values
0 missing
X4vnumeric14 unique values
0 missing
GATS3inumeric15 unique values
0 missing
ATS8mnumeric14 unique values
0 missing
ATS8snumeric14 unique values
0 missing
ATSC3mnumeric15 unique values
0 missing
BIC1numeric10 unique values
0 missing
Eig03_EAnumeric8 unique values
0 missing
Eig04_EA.bo.numeric10 unique values
0 missing
GGI10numeric3 unique values
0 missing
GGI5numeric8 unique values
0 missing
JGI8numeric6 unique values
0 missing
MATS3vnumeric14 unique values
0 missing
SM11_AEA.bo.numeric8 unique values
0 missing
SM14_AEA.ri.numeric10 unique values
0 missing
Yindexnumeric10 unique values
0 missing
GATS3enumeric15 unique values
0 missing
MATS3mnumeric14 unique values
0 missing
SssCH2numeric15 unique values
0 missing
CIC1numeric11 unique values
0 missing
Eig03_AEA.dm.numeric14 unique values
0 missing
Eig04_AEA.bo.numeric12 unique values
0 missing
Eig04_AEA.ri.numeric15 unique values
0 missing
Eig04_EAnumeric9 unique values
0 missing
HVcpxnumeric10 unique values
0 missing
JGI1numeric9 unique values
0 missing
JGTnumeric10 unique values
0 missing

62 properties

15
Number of instances (rows) of the dataset.
52
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.
51
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.61
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.41
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.
1.99
Mean of means among attributes of the numeric type.
-0.67
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.06
First quartile of standard deviation of attributes of the numeric type.
0.57
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.
-0.73
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.47
Number of attributes divided by the number of instances.
-0
Mean skewness among attributes of the numeric type.
1.14
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.
0.2
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.
-0.03
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.94
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.09
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
6.87
Maximum kurtosis among attributes of the numeric type.
-0.14
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
11.12
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.
0.25
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.
98.08
Percentage of numeric attributes.
3.1
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.14
Minimum skewness among attributes of the numeric type.
1.92
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.83
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.4
Third quartile of skewness among attributes of the numeric type.
1.95
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.39
First quartile of kurtosis among attributes of the numeric type.
0.23
Third 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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