Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL247

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL247

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: CHEMBL247 (TID: 228), and it has 2465 rows and 1024 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. They were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

1026 features

pXC50 (target)numeric897 unique values
0 missing
molecule_id (row identifier)nominal2465 unique values
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FCFP4_1024b306numeric2 unique values
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0 missing
FCFP4_1024b517numeric2 unique values
0 missing
FCFP4_1024b748numeric2 unique values
0 missing
FCFP4_1024b979numeric2 unique values
0 missing
FCFP4_1024b288numeric2 unique values
0 missing
FCFP4_1024b518numeric2 unique values
0 missing
FCFP4_1024b749numeric2 unique values
0 missing
FCFP4_1024b98numeric2 unique values
0 missing
FCFP4_1024b289numeric2 unique values
0 missing
FCFP4_1024b519numeric2 unique values
0 missing
FCFP4_1024b75numeric2 unique values
0 missing
FCFP4_1024b980numeric2 unique values
0 missing
FCFP4_1024b29numeric2 unique values
0 missing
FCFP4_1024b52numeric2 unique values
0 missing
FCFP4_1024b750numeric2 unique values
0 missing
FCFP4_1024b981numeric2 unique values
0 missing
FCFP4_1024b290numeric2 unique values
0 missing
FCFP4_1024b520numeric2 unique values
0 missing
FCFP4_1024b751numeric2 unique values
0 missing
FCFP4_1024b982numeric2 unique values
0 missing
FCFP4_1024b291numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b752numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b292numeric2 unique values
0 missing
FCFP4_1024b522numeric2 unique values
0 missing
FCFP4_1024b753numeric2 unique values
0 missing
FCFP4_1024b984numeric2 unique values
0 missing
FCFP4_1024b293numeric2 unique values
0 missing
FCFP4_1024b523numeric2 unique values
0 missing
FCFP4_1024b754numeric2 unique values
0 missing
FCFP4_1024b985numeric2 unique values
0 missing
FCFP4_1024b294numeric2 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b755numeric2 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b295numeric2 unique values
0 missing
FCFP4_1024b525numeric2 unique values
0 missing
FCFP4_1024b756numeric2 unique values
0 missing
FCFP4_1024b987numeric2 unique values
0 missing
FCFP4_1024b296numeric2 unique values
0 missing
FCFP4_1024b526numeric2 unique values
0 missing
FCFP4_1024b757numeric2 unique values
0 missing
FCFP4_1024b988numeric2 unique values
0 missing
FCFP4_1024b297numeric2 unique values
0 missing
FCFP4_1024b527numeric2 unique values
0 missing
FCFP4_1024b758numeric2 unique values
0 missing
FCFP4_1024b989numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b528numeric2 unique values
0 missing
FCFP4_1024b759numeric2 unique values
0 missing
FCFP4_1024b99numeric2 unique values
0 missing
FCFP4_1024b299numeric2 unique values
0 missing
FCFP4_1024b529numeric2 unique values
0 missing
FCFP4_1024b76numeric2 unique values
0 missing
FCFP4_1024b990numeric2 unique values
0 missing
FCFP4_1024b3numeric2 unique values
0 missing
FCFP4_1024b53numeric1 unique values
0 missing
FCFP4_1024b760numeric2 unique values
0 missing
FCFP4_1024b991numeric2 unique values
0 missing
FCFP4_1024b30numeric2 unique values
0 missing
FCFP4_1024b530numeric2 unique values
0 missing

62 properties

2465
Number of instances (rows) of the dataset.
1026
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.
1025
Number of numeric attributes.
1
Number of nominal attributes.
0.12
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.
10.45
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2
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.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
2465
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
347.85
Third quartile of kurtosis among attributes of the numeric type.
5.9
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.9
Percentage of numeric attributes.
0.03
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-24.78
Minimum skewness among attributes of the numeric type.
0.1
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.
18.7
Third quartile of skewness among attributes of the numeric type.
49.65
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
28.4
First quartile of kurtosis among attributes of the numeric type.
0.16
Third quartile of standard deviation of attributes of the numeric type.
1.14
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
368.46
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.
0.04
Mean of means among attributes of the numeric type.
5.51
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.04
First quartile of standard deviation of attributes of the numeric type.
-0.16
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.
107.27
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.42
Number of attributes divided by the number of instances.
14.47
Mean skewness among attributes of the numeric type.
0.01
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

3 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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