Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3074

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3074

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: CHEMBL3074 (TID: 11896), and it has 35 rows and 461 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.

463 features

pXC50 (target)numeric29 unique values
0 missing
molecule_id (row identifier)nominal35 unique values
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FCFP4_1024b304numeric1 unique values
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FCFP4_1024b192numeric2 unique values
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FCFP4_1024b33numeric2 unique values
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FCFP4_1024b34numeric2 unique values
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FCFP4_1024b109numeric1 unique values
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FCFP4_1024b12numeric2 unique values
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FCFP4_1024b379numeric1 unique values
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FCFP4_1024b381numeric1 unique values
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FCFP4_1024b15numeric1 unique values
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FCFP4_1024b382numeric1 unique values
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FCFP4_1024b151numeric2 unique values
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FCFP4_1024b384numeric1 unique values
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FCFP4_1024b385numeric1 unique values
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FCFP4_1024b153numeric2 unique values
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FCFP4_1024b386numeric1 unique values
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FCFP4_1024b154numeric1 unique values
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FCFP4_1024b387numeric1 unique values
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FCFP4_1024b155numeric1 unique values
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FCFP4_1024b388numeric1 unique values
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FCFP4_1024b156numeric1 unique values
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FCFP4_1024b389numeric1 unique values
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FCFP4_1024b157numeric1 unique values
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FCFP4_1024b39numeric1 unique values
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FCFP4_1024b158numeric1 unique values
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FCFP4_1024b390numeric1 unique values
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FCFP4_1024b159numeric1 unique values
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FCFP4_1024b391numeric1 unique values
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FCFP4_1024b16numeric1 unique values
0 missing
FCFP4_1024b392numeric1 unique values
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FCFP4_1024b160numeric1 unique values
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FCFP4_1024b393numeric1 unique values
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FCFP4_1024b161numeric1 unique values
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FCFP4_1024b394numeric1 unique values
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FCFP4_1024b162numeric1 unique values
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FCFP4_1024b395numeric1 unique values
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FCFP4_1024b163numeric1 unique values
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FCFP4_1024b396numeric1 unique values
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FCFP4_1024b397numeric1 unique values
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FCFP4_1024b399numeric1 unique values
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FCFP4_1024b167numeric2 unique values
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FCFP4_1024b4numeric1 unique values
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FCFP4_1024b168numeric1 unique values
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FCFP4_1024b40numeric1 unique values
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FCFP4_1024b169numeric1 unique values
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FCFP4_1024b400numeric1 unique values
0 missing
FCFP4_1024b17numeric1 unique values
0 missing
FCFP4_1024b401numeric1 unique values
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FCFP4_1024b170numeric1 unique values
0 missing
FCFP4_1024b402numeric1 unique values
0 missing
FCFP4_1024b171numeric2 unique values
0 missing
FCFP4_1024b403numeric1 unique values
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FCFP4_1024b172numeric1 unique values
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FCFP4_1024b404numeric1 unique values
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FCFP4_1024b173numeric2 unique values
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FCFP4_1024b405numeric1 unique values
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FCFP4_1024b174numeric1 unique values
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FCFP4_1024b176numeric1 unique values
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FCFP4_1024b408numeric1 unique values
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FCFP4_1024b177numeric2 unique values
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FCFP4_1024b409numeric1 unique values
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FCFP4_1024b41numeric1 unique values
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FCFP4_1024b179numeric1 unique values
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FCFP4_1024b410numeric1 unique values
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FCFP4_1024b18numeric2 unique values
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FCFP4_1024b411numeric1 unique values
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FCFP4_1024b180numeric2 unique values
0 missing
FCFP4_1024b412numeric2 unique values
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FCFP4_1024b181numeric1 unique values
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FCFP4_1024b182numeric2 unique values
0 missing
FCFP4_1024b414numeric1 unique values
0 missing
FCFP4_1024b183numeric1 unique values
0 missing
FCFP4_1024b415numeric1 unique values
0 missing
FCFP4_1024b184numeric1 unique values
0 missing
FCFP4_1024b416numeric1 unique values
0 missing
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FCFP4_1024b417numeric1 unique values
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FCFP4_1024b418numeric1 unique values
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FCFP4_1024b187numeric1 unique values
0 missing
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FCFP4_1024b42numeric2 unique values
0 missing
FCFP4_1024b189numeric1 unique values
0 missing
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0 missing
FCFP4_1024b19numeric1 unique values
0 missing
FCFP4_1024b421numeric1 unique values
0 missing
FCFP4_1024b190numeric1 unique values
0 missing
FCFP4_1024b422numeric2 unique values
0 missing
FCFP4_1024b191numeric1 unique values
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0 missing
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0 missing
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0 missing
FCFP4_1024b194numeric1 unique values
0 missing
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FCFP4_1024b198numeric2 unique values
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b445numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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FCFP4_1024b300numeric2 unique values
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FCFP4_1024b303numeric1 unique values
0 missing

62 properties

35
Number of instances (rows) of the dataset.
463
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.
462
Number of numeric attributes.
1
Number of nominal 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.
Second quartile (Median) of entropy among attributes.
13.23
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2.7
Second quartile (Median) of kurtosis 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.
2.52
Mean skewness among attributes of the numeric type.
0
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
0.05
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
1.82
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.12
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
35
Maximum 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.
5.91
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.
35
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.
99.78
Percentage of numeric attributes.
0
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.53
Minimum skewness among attributes of the numeric type.
0.22
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
5.92
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
5.92
Third quartile of skewness among attributes of the numeric type.
1.04
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.4
First quartile of kurtosis among attributes of the numeric type.
0
Third quartile of 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.
11.72
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.
0.06
Mean of means among attributes of the numeric type.
1.46
First quartile of skewness among attributes of the numeric type.
0.05
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0
First 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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