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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3521

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3521

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: CHEMBL3521 (TID: 12114), and it has 131 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)numeric75 unique values
0 missing
molecule_id (row identifier)nominal131 unique values
0 missing
FCFP4_1024b478numeric2 unique values
0 missing
FCFP4_1024b278numeric2 unique values
0 missing
FCFP4_1024b747numeric2 unique values
0 missing
FCFP4_1024b142numeric2 unique values
0 missing
FCFP4_1024b485numeric2 unique values
0 missing
FCFP4_1024b839numeric2 unique values
0 missing
FCFP4_1024b180numeric2 unique values
0 missing
FCFP4_1024b42numeric2 unique values
0 missing
FCFP4_1024b487numeric2 unique values
0 missing
FCFP4_1024b246numeric2 unique values
0 missing
FCFP4_1024b369numeric2 unique values
0 missing
FCFP4_1024b723numeric2 unique values
0 missing
FCFP4_1024b540numeric2 unique values
0 missing
FCFP4_1024b408numeric2 unique values
0 missing
FCFP4_1024b283numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b345numeric2 unique values
0 missing
FCFP4_1024b505numeric2 unique values
0 missing
FCFP4_1024b800numeric2 unique values
0 missing
FCFP4_1024b372numeric2 unique values
0 missing
FCFP4_1024b565numeric2 unique values
0 missing
FCFP4_1024b514numeric2 unique values
0 missing
FCFP4_1024b341numeric2 unique values
0 missing
FCFP4_1024b711numeric2 unique values
0 missing
FCFP4_1024b678numeric2 unique values
0 missing
FCFP4_1024b708numeric2 unique values
0 missing
FCFP4_1024b869numeric2 unique values
0 missing
FCFP4_1024b892numeric2 unique values
0 missing
FCFP4_1024b237numeric2 unique values
0 missing
FCFP4_1024b845numeric2 unique values
0 missing
FCFP4_1024b653numeric2 unique values
0 missing
FCFP4_1024b162numeric2 unique values
0 missing
FCFP4_1024b493numeric2 unique values
0 missing
FCFP4_1024b286numeric2 unique values
0 missing
FCFP4_1024b822numeric2 unique values
0 missing
FCFP4_1024b260numeric2 unique values
0 missing
FCFP4_1024b920numeric2 unique values
0 missing
FCFP4_1024b572numeric2 unique values
0 missing
FCFP4_1024b592numeric2 unique values
0 missing
FCFP4_1024b11numeric2 unique values
0 missing
FCFP4_1024b610numeric2 unique values
0 missing
FCFP4_1024b903numeric2 unique values
0 missing
FCFP4_1024b804numeric2 unique values
0 missing
FCFP4_1024b170numeric2 unique values
0 missing
FCFP4_1024b392numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b100numeric1 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b1001numeric1 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing

62 properties

131
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.
0.32
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.
2.23
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.48
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
131
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
5.87
Third quartile of kurtosis among attributes of the numeric type.
4.86
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.
0.17
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-2.04
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
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.79
Third quartile of skewness among attributes of the numeric type.
11.45
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.25
First quartile of kurtosis among attributes of the numeric type.
0.37
Third quartile of standard deviation of attributes of the numeric type.
0.68
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.09
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
7.25
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.
0.26
Mean of means among attributes of the numeric type.
1.76
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.29
First quartile of standard deviation of attributes of the numeric type.
0.59
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.
3.01
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.4
Number of attributes divided by the number of instances.
2.37
Mean skewness among attributes of the numeric 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.

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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