Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095178

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095178

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: CHEMBL2095178 (TID: 104762), and it has 446 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)numeric252 unique values
0 missing
molecule_id (row identifier)nominal446 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b553numeric2 unique values
0 missing
FCFP4_1024b787numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b971numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b137numeric2 unique values
0 missing
FCFP4_1024b472numeric2 unique values
0 missing
FCFP4_1024b120numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b419numeric2 unique values
0 missing
FCFP4_1024b876numeric2 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b395numeric2 unique values
0 missing
FCFP4_1024b299numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b294numeric2 unique values
0 missing
FCFP4_1024b247numeric2 unique values
0 missing
FCFP4_1024b46numeric2 unique values
0 missing
FCFP4_1024b881numeric2 unique values
0 missing
FCFP4_1024b826numeric2 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b487numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b556numeric2 unique values
0 missing
FCFP4_1024b446numeric2 unique values
0 missing
FCFP4_1024b832numeric2 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b178numeric2 unique values
0 missing
FCFP4_1024b35numeric2 unique values
0 missing
FCFP4_1024b843numeric2 unique values
0 missing
FCFP4_1024b952numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b167numeric2 unique values
0 missing
FCFP4_1024b348numeric2 unique values
0 missing
FCFP4_1024b799numeric2 unique values
0 missing
FCFP4_1024b573numeric2 unique values
0 missing
FCFP4_1024b378numeric2 unique values
0 missing
FCFP4_1024b4numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b631numeric2 unique values
0 missing
FCFP4_1024b441numeric2 unique values
0 missing
FCFP4_1024b1009numeric2 unique values
0 missing
FCFP4_1024b784numeric2 unique values
0 missing
FCFP4_1024b366numeric2 unique values
0 missing
FCFP4_1024b365numeric2 unique values
0 missing
FCFP4_1024b466numeric2 unique values
0 missing
FCFP4_1024b351numeric2 unique values
0 missing
FCFP4_1024b888numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing

62 properties

446
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.
0.14
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.53
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.
0.45
Mean of means among attributes of the numeric type.
-0.07
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.35
First quartile of standard deviation of attributes of the numeric type.
-0.32
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.
-0.74
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.12
Number of attributes divided by the number of instances.
1.17
Mean skewness among attributes of the numeric type.
0.27
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.
0.43
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.
1.03
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.01
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.44
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
27.21
Maximum kurtosis among attributes of the numeric type.
0.03
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
7.46
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.
2.26
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.
0.52
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.1
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.
5.39
Maximum skewness among attributes of the numeric type.
0.17
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.06
Third quartile of skewness among attributes of the numeric type.
1.39
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.91
First quartile of kurtosis among attributes of the numeric type.
0.5
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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