Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1907595

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1907595

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: CHEMBL1907595 (TID: 104289), and it has 143 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)numeric117 unique values
0 missing
molecule_id (row identifier)nominal143 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b87numeric2 unique values
0 missing
FCFP4_1024b430numeric2 unique values
0 missing
FCFP4_1024b558numeric2 unique values
0 missing
FCFP4_1024b349numeric2 unique values
0 missing
FCFP4_1024b148numeric2 unique values
0 missing
FCFP4_1024b134numeric2 unique values
0 missing
FCFP4_1024b466numeric2 unique values
0 missing
FCFP4_1024b528numeric2 unique values
0 missing
FCFP4_1024b645numeric2 unique values
0 missing
FCFP4_1024b665numeric2 unique values
0 missing
FCFP4_1024b693numeric2 unique values
0 missing
FCFP4_1024b694numeric2 unique values
0 missing
FCFP4_1024b769numeric2 unique values
0 missing
FCFP4_1024b845numeric2 unique values
0 missing
FCFP4_1024b948numeric2 unique values
0 missing
FCFP4_1024b954numeric2 unique values
0 missing
FCFP4_1024b540numeric2 unique values
0 missing
FCFP4_1024b838numeric2 unique values
0 missing
FCFP4_1024b1021numeric2 unique values
0 missing
FCFP4_1024b619numeric2 unique values
0 missing
FCFP4_1024b840numeric2 unique values
0 missing
FCFP4_1024b544numeric2 unique values
0 missing
FCFP4_1024b987numeric2 unique values
0 missing
FCFP4_1024b365numeric2 unique values
0 missing
FCFP4_1024b439numeric2 unique values
0 missing
FCFP4_1024b557numeric2 unique values
0 missing
FCFP4_1024b940numeric2 unique values
0 missing
FCFP4_1024b957numeric2 unique values
0 missing
FCFP4_1024b747numeric2 unique values
0 missing
FCFP4_1024b877numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b65numeric2 unique values
0 missing
FCFP4_1024b189numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b971numeric2 unique values
0 missing
FCFP4_1024b858numeric2 unique values
0 missing
FCFP4_1024b412numeric2 unique values
0 missing
FCFP4_1024b83numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b692numeric2 unique values
0 missing
FCFP4_1024b71numeric2 unique values
0 missing
FCFP4_1024b787numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b342numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b252numeric2 unique values
0 missing
FCFP4_1024b257numeric2 unique values
0 missing

62 properties

143
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.
3.24
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.37
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.13
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.
1.87
Mean skewness among 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.
0.38
Mean standard deviation of attributes of the numeric type.
2.28
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2
Minimum kurtosis among attributes of the numeric type.
0.06
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
11.39
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
4.25
Third quartile of kurtosis among attributes of the numeric type.
6.06
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
98.11
Percentage of numeric attributes.
0.21
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.25
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.
The maximum number of distinct values among attributes of the nominal type.
0.24
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.49
Third quartile of skewness among attributes of the numeric type.
3.64
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.16
First quartile of kurtosis among attributes of the numeric type.
0.41
Third quartile of standard deviation of attributes of the numeric type.
1.4
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.11
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
2.81
Mean kurtosis among attributes of the numeric type.
1.47
First quartile of skewness among attributes of the numeric type.
0.31
Mean of means among attributes of the numeric type.
0.32
First quartile of standard deviation of attributes of the numeric type.
-0.01
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among 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.

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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