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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4444

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4444

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: CHEMBL4444 (TID: 12847), and it has 215 rows and 51 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

53 features

pXC50 (target)numeric92 unique values
0 missing
molecule_id (row identifier)nominal215 unique values
0 missing
FCFP4_1024b458numeric2 unique values
0 missing
FCFP4_1024b649numeric2 unique values
0 missing
FCFP4_1024b529numeric2 unique values
0 missing
FCFP4_1024b626numeric2 unique values
0 missing
FCFP4_1024b354numeric2 unique values
0 missing
FCFP4_1024b258numeric2 unique values
0 missing
FCFP4_1024b402numeric2 unique values
0 missing
FCFP4_1024b611numeric2 unique values
0 missing
FCFP4_1024b68numeric2 unique values
0 missing
FCFP4_1024b363numeric2 unique values
0 missing
FCFP4_1024b745numeric2 unique values
0 missing
FCFP4_1024b685numeric2 unique values
0 missing
FCFP4_1024b855numeric2 unique values
0 missing
FCFP4_1024b738numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b680numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b63numeric2 unique values
0 missing
FCFP4_1024b71numeric2 unique values
0 missing
FCFP4_1024b412numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b358numeric2 unique values
0 missing
FCFP4_1024b129numeric2 unique values
0 missing
FCFP4_1024b453numeric2 unique values
0 missing
FCFP4_1024b264numeric2 unique values
0 missing
FCFP4_1024b702numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b57numeric2 unique values
0 missing
FCFP4_1024b54numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b597numeric2 unique values
0 missing
FCFP4_1024b747numeric2 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b971numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 unique values
0 missing
FCFP4_1024b284numeric2 unique values
0 missing
FCFP4_1024b652numeric2 unique values
0 missing
FCFP4_1024b975numeric2 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b482numeric2 unique values
0 missing
FCFP4_1024b492numeric2 unique values
0 missing
FCFP4_1024b347numeric2 unique values
0 missing
FCFP4_1024b942numeric2 unique values
0 missing
FCFP4_1024b799numeric2 unique values
0 missing

62 properties

215
Number of instances (rows) of the dataset.
53
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.
52
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.24
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.92
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.
0.42
Mean of means among attributes of the numeric type.
0.22
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.43
First quartile of standard deviation of attributes of the numeric type.
0.55
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.
-1.32
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.25
Number of attributes divided by the number of instances.
1.09
Mean skewness among attributes of the numeric type.
0.32
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.
0.44
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.
0.81
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.02
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.47
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
14.97
Maximum kurtosis among attributes of the numeric type.
0.05
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
5.09
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.
-0.32
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.
98.11
Percentage of numeric attributes.
0.45
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-0.89
Minimum skewness among attributes of the numeric type.
1.89
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
4.1
Maximum skewness among attributes of the numeric type.
0.22
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.3
Third quartile of skewness among attributes of the numeric type.
0.68
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.88
First quartile of kurtosis among attributes of the numeric type.
0.49
Third quartile of standard deviation of attributes of the numeric type.

12 tasks

1 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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