Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205

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: CHEMBL205 (TID: 15), and it has 3666 rows and 512 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.

514 features

pXC50 (target)numeric1255 unique values
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molecule_id (row identifier)nominal3666 unique values
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FCFP4_1024b168numeric2 unique values
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FCFP4_1024b420numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b421numeric2 unique values
0 missing
FCFP4_1024b14numeric2 unique values
0 missing
FCFP4_1024b422numeric2 unique values
0 missing
FCFP4_1024b140numeric2 unique values
0 missing
FCFP4_1024b423numeric1 unique values
0 missing
FCFP4_1024b141numeric2 unique values
0 missing
FCFP4_1024b425numeric2 unique values
0 missing
FCFP4_1024b142numeric2 unique values
0 missing
FCFP4_1024b426numeric1 unique values
0 missing
FCFP4_1024b143numeric2 unique values
0 missing
FCFP4_1024b427numeric2 unique values
0 missing
FCFP4_1024b144numeric2 unique values
0 missing
FCFP4_1024b428numeric2 unique values
0 missing
FCFP4_1024b145numeric2 unique values
0 missing
FCFP4_1024b430numeric2 unique values
0 missing
FCFP4_1024b146numeric2 unique values
0 missing
FCFP4_1024b431numeric2 unique values
0 missing
FCFP4_1024b147numeric2 unique values
0 missing
FCFP4_1024b432numeric2 unique values
0 missing
FCFP4_1024b148numeric2 unique values
0 missing
FCFP4_1024b433numeric2 unique values
0 missing
FCFP4_1024b149numeric2 unique values
0 missing
FCFP4_1024b434numeric2 unique values
0 missing
FCFP4_1024b15numeric2 unique values
0 missing
FCFP4_1024b435numeric2 unique values
0 missing
FCFP4_1024b151numeric2 unique values
0 missing
FCFP4_1024b436numeric2 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b437numeric2 unique values
0 missing
FCFP4_1024b154numeric2 unique values
0 missing
FCFP4_1024b438numeric2 unique values
0 missing
FCFP4_1024b155numeric2 unique values
0 missing
FCFP4_1024b439numeric2 unique values
0 missing
FCFP4_1024b156numeric2 unique values
0 missing
FCFP4_1024b440numeric1 unique values
0 missing
FCFP4_1024b157numeric2 unique values
0 missing
FCFP4_1024b441numeric2 unique values
0 missing
FCFP4_1024b158numeric2 unique values
0 missing
FCFP4_1024b442numeric2 unique values
0 missing
FCFP4_1024b16numeric2 unique values
0 missing
FCFP4_1024b443numeric2 unique values
0 missing
FCFP4_1024b160numeric2 unique values
0 missing
FCFP4_1024b445numeric2 unique values
0 missing
FCFP4_1024b163numeric2 unique values
0 missing
FCFP4_1024b446numeric2 unique values
0 missing
FCFP4_1024b164numeric2 unique values
0 missing
FCFP4_1024b447numeric2 unique values
0 missing
FCFP4_1024b166numeric1 unique values
0 missing
FCFP4_1024b448numeric2 unique values
0 missing

62 properties

3666
Number of instances (rows) of the dataset.
514
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.
513
Number of numeric attributes.
1
Number of nominal attributes.
109.72
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.14
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal 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.
15
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.
0.13
Mean standard deviation of attributes of the numeric type.
10.57
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.
0.09
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
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
3666
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
402.89
Third quartile of kurtosis among attributes of the numeric type.
6.93
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.81
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.
-13.79
Minimum skewness among attributes of the numeric type.
0.19
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.
20.12
Third quartile of skewness among attributes of the numeric type.
60.55
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
23.94
First quartile of kurtosis among attributes of the numeric type.
0.18
Third quartile of standard deviation of attributes of the numeric type.
1.58
Maximum standard deviation of attributes of the numeric type.
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.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
433.57
Mean kurtosis among attributes of the numeric type.
5.03
First quartile of skewness among attributes of the numeric type.
0.06
Mean of means among attributes of the numeric type.
0.05
First quartile of standard deviation of attributes of the numeric type.
-0.18
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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