Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2720

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2720

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: CHEMBL2720 (TID: 11528), and it has 35 rows and 717 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.

719 features

pXC50 (target)numeric29 unique values
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molecule_id (row identifier)nominal35 unique values
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FCFP4_1024b445numeric1 unique values
0 missing
FCFP4_1024b676numeric1 unique values
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FCFP4_1024b215numeric1 unique values
0 missing
FCFP4_1024b446numeric1 unique values
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FCFP4_1024b677numeric1 unique values
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0 missing
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0 missing
FCFP4_1024b687numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b688numeric1 unique values
0 missing
FCFP4_1024b227numeric1 unique values
0 missing
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0 missing
FCFP4_1024b689numeric1 unique values
0 missing
FCFP4_1024b228numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b229numeric2 unique values
0 missing
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0 missing
FCFP4_1024b690numeric1 unique values
0 missing
FCFP4_1024b23numeric1 unique values
0 missing
FCFP4_1024b460numeric1 unique values
0 missing
FCFP4_1024b691numeric1 unique values
0 missing
FCFP4_1024b230numeric2 unique values
0 missing
FCFP4_1024b461numeric1 unique values
0 missing
FCFP4_1024b692numeric1 unique values
0 missing
FCFP4_1024b231numeric1 unique values
0 missing
FCFP4_1024b462numeric1 unique values
0 missing
FCFP4_1024b693numeric1 unique values
0 missing
FCFP4_1024b232numeric1 unique values
0 missing
FCFP4_1024b463numeric1 unique values
0 missing
FCFP4_1024b694numeric1 unique values
0 missing
FCFP4_1024b233numeric1 unique values
0 missing
FCFP4_1024b464numeric2 unique values
0 missing
FCFP4_1024b695numeric2 unique values
0 missing
FCFP4_1024b234numeric1 unique values
0 missing
FCFP4_1024b465numeric1 unique values
0 missing
FCFP4_1024b696numeric1 unique values
0 missing
FCFP4_1024b235numeric2 unique values
0 missing
FCFP4_1024b466numeric1 unique values
0 missing
FCFP4_1024b697numeric2 unique values
0 missing
FCFP4_1024b236numeric1 unique values
0 missing
FCFP4_1024b467numeric1 unique values
0 missing
FCFP4_1024b698numeric1 unique values
0 missing
FCFP4_1024b237numeric1 unique values
0 missing
FCFP4_1024b468numeric1 unique values
0 missing
FCFP4_1024b699numeric1 unique values
0 missing
FCFP4_1024b238numeric1 unique values
0 missing
FCFP4_1024b469numeric1 unique values
0 missing
FCFP4_1024b7numeric1 unique values
0 missing
FCFP4_1024b239numeric1 unique values
0 missing
FCFP4_1024b47numeric1 unique values
0 missing
FCFP4_1024b70numeric1 unique values
0 missing
FCFP4_1024b24numeric1 unique values
0 missing
FCFP4_1024b470numeric1 unique values
0 missing
FCFP4_1024b700numeric1 unique values
0 missing
FCFP4_1024b240numeric1 unique values
0 missing
FCFP4_1024b471numeric1 unique values
0 missing
FCFP4_1024b701numeric1 unique values
0 missing
FCFP4_1024b241numeric1 unique values
0 missing
FCFP4_1024b472numeric1 unique values
0 missing
FCFP4_1024b702numeric1 unique values
0 missing
FCFP4_1024b242numeric1 unique values
0 missing
FCFP4_1024b473numeric1 unique values
0 missing
FCFP4_1024b703numeric1 unique values
0 missing
FCFP4_1024b243numeric1 unique values
0 missing
FCFP4_1024b474numeric1 unique values
0 missing
FCFP4_1024b704numeric1 unique values
0 missing
FCFP4_1024b244numeric1 unique values
0 missing
FCFP4_1024b475numeric1 unique values
0 missing
FCFP4_1024b705numeric1 unique values
0 missing
FCFP4_1024b245numeric1 unique values
0 missing
FCFP4_1024b476numeric1 unique values
0 missing
FCFP4_1024b706numeric1 unique values
0 missing
FCFP4_1024b246numeric1 unique values
0 missing
FCFP4_1024b477numeric1 unique values
0 missing
FCFP4_1024b707numeric1 unique values
0 missing
FCFP4_1024b247numeric1 unique values
0 missing
FCFP4_1024b478numeric1 unique values
0 missing
FCFP4_1024b708numeric1 unique values
0 missing
FCFP4_1024b248numeric1 unique values
0 missing
FCFP4_1024b479numeric1 unique values
0 missing
FCFP4_1024b709numeric1 unique values
0 missing
FCFP4_1024b249numeric1 unique values
0 missing
FCFP4_1024b48numeric1 unique values
0 missing
FCFP4_1024b71numeric2 unique values
0 missing
FCFP4_1024b25numeric1 unique values
0 missing
FCFP4_1024b480numeric1 unique values
0 missing
FCFP4_1024b710numeric1 unique values
0 missing
FCFP4_1024b250numeric1 unique values
0 missing
FCFP4_1024b481numeric1 unique values
0 missing
FCFP4_1024b711numeric1 unique values
0 missing
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0 missing
FCFP4_1024b482numeric1 unique values
0 missing
FCFP4_1024b712numeric1 unique values
0 missing
FCFP4_1024b252numeric1 unique values
0 missing
FCFP4_1024b483numeric2 unique values
0 missing
FCFP4_1024b713numeric1 unique values
0 missing
FCFP4_1024b253numeric1 unique values
0 missing
FCFP4_1024b484numeric1 unique values
0 missing
FCFP4_1024b714numeric1 unique values
0 missing
FCFP4_1024b254numeric1 unique values
0 missing
FCFP4_1024b485numeric1 unique values
0 missing
FCFP4_1024b715numeric1 unique values
0 missing
FCFP4_1024b255numeric1 unique values
0 missing
FCFP4_1024b486numeric1 unique values
0 missing
FCFP4_1024b716numeric1 unique values
0 missing
FCFP4_1024b256numeric1 unique values
0 missing
FCFP4_1024b487numeric1 unique values
0 missing
FCFP4_1024b717numeric1 unique values
0 missing
FCFP4_1024b257numeric1 unique values
0 missing
FCFP4_1024b488numeric1 unique values
0 missing
FCFP4_1024b718numeric1 unique values
0 missing
FCFP4_1024b258numeric1 unique values
0 missing
FCFP4_1024b489numeric1 unique values
0 missing
FCFP4_1024b719numeric1 unique values
0 missing
FCFP4_1024b259numeric1 unique values
0 missing
FCFP4_1024b49numeric1 unique values
0 missing
FCFP4_1024b72numeric1 unique values
0 missing
FCFP4_1024b26numeric1 unique values
0 missing
FCFP4_1024b490numeric1 unique values
0 missing
FCFP4_1024b720numeric1 unique values
0 missing
FCFP4_1024b260numeric2 unique values
0 missing
FCFP4_1024b491numeric1 unique values
0 missing
FCFP4_1024b721numeric1 unique values
0 missing
FCFP4_1024b261numeric1 unique values
0 missing
FCFP4_1024b492numeric1 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b263numeric1 unique values
0 missing
FCFP4_1024b494numeric1 unique values
0 missing
FCFP4_1024b264numeric1 unique values
0 missing
FCFP4_1024b495numeric2 unique values
0 missing
FCFP4_1024b265numeric1 unique values
0 missing
FCFP4_1024b496numeric1 unique values
0 missing
FCFP4_1024b266numeric1 unique values
0 missing
FCFP4_1024b497numeric1 unique values
0 missing
FCFP4_1024b267numeric1 unique values
0 missing
FCFP4_1024b498numeric1 unique values
0 missing
FCFP4_1024b268numeric1 unique values
0 missing
FCFP4_1024b499numeric1 unique values
0 missing
FCFP4_1024b269numeric1 unique values
0 missing
FCFP4_1024b5numeric1 unique values
0 missing
FCFP4_1024b27numeric1 unique values
0 missing
FCFP4_1024b50numeric1 unique values
0 missing
FCFP4_1024b270numeric1 unique values
0 missing
FCFP4_1024b500numeric1 unique values
0 missing
FCFP4_1024b271numeric2 unique values
0 missing
FCFP4_1024b501numeric1 unique values
0 missing
FCFP4_1024b272numeric1 unique values
0 missing
FCFP4_1024b502numeric1 unique values
0 missing
FCFP4_1024b273numeric1 unique values
0 missing
FCFP4_1024b503numeric1 unique values
0 missing
FCFP4_1024b274numeric1 unique values
0 missing
FCFP4_1024b504numeric1 unique values
0 missing
FCFP4_1024b275numeric1 unique values
0 missing
FCFP4_1024b505numeric1 unique values
0 missing
FCFP4_1024b276numeric1 unique values
0 missing
FCFP4_1024b506numeric1 unique values
0 missing
FCFP4_1024b277numeric1 unique values
0 missing
FCFP4_1024b507numeric2 unique values
0 missing
FCFP4_1024b278numeric1 unique values
0 missing
FCFP4_1024b508numeric1 unique values
0 missing
FCFP4_1024b279numeric1 unique values
0 missing
FCFP4_1024b509numeric1 unique values
0 missing
FCFP4_1024b28numeric1 unique values
0 missing
FCFP4_1024b51numeric1 unique values
0 missing
FCFP4_1024b280numeric1 unique values
0 missing
FCFP4_1024b510numeric1 unique values
0 missing
FCFP4_1024b281numeric2 unique values
0 missing
FCFP4_1024b511numeric1 unique values
0 missing
FCFP4_1024b282numeric1 unique values
0 missing
FCFP4_1024b512numeric1 unique values
0 missing
FCFP4_1024b283numeric2 unique values
0 missing
FCFP4_1024b513numeric1 unique values
0 missing
FCFP4_1024b284numeric1 unique values
0 missing
FCFP4_1024b514numeric1 unique values
0 missing
FCFP4_1024b285numeric1 unique values
0 missing
FCFP4_1024b515numeric1 unique values
0 missing
FCFP4_1024b286numeric1 unique values
0 missing
FCFP4_1024b516numeric1 unique values
0 missing
FCFP4_1024b287numeric1 unique values
0 missing
FCFP4_1024b517numeric1 unique values
0 missing
FCFP4_1024b288numeric1 unique values
0 missing
FCFP4_1024b518numeric1 unique values
0 missing
FCFP4_1024b289numeric1 unique values
0 missing
FCFP4_1024b519numeric1 unique values
0 missing
FCFP4_1024b29numeric1 unique values
0 missing
FCFP4_1024b52numeric2 unique values
0 missing
FCFP4_1024b290numeric1 unique values
0 missing
FCFP4_1024b520numeric1 unique values
0 missing
FCFP4_1024b291numeric1 unique values
0 missing
FCFP4_1024b521numeric1 unique values
0 missing
FCFP4_1024b292numeric1 unique values
0 missing
FCFP4_1024b522numeric1 unique values
0 missing
FCFP4_1024b293numeric1 unique values
0 missing
FCFP4_1024b523numeric1 unique values
0 missing
FCFP4_1024b294numeric1 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b295numeric1 unique values
0 missing
FCFP4_1024b525numeric1 unique values
0 missing
FCFP4_1024b296numeric1 unique values
0 missing
FCFP4_1024b526numeric1 unique values
0 missing
FCFP4_1024b297numeric1 unique values
0 missing
FCFP4_1024b527numeric1 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b528numeric1 unique values
0 missing
FCFP4_1024b299numeric1 unique values
0 missing
FCFP4_1024b529numeric1 unique values
0 missing
FCFP4_1024b3numeric1 unique values
0 missing
FCFP4_1024b53numeric1 unique values
0 missing
FCFP4_1024b30numeric1 unique values
0 missing
FCFP4_1024b530numeric1 unique values
0 missing
FCFP4_1024b300numeric2 unique values
0 missing
FCFP4_1024b531numeric2 unique values
0 missing
FCFP4_1024b301numeric1 unique values
0 missing
FCFP4_1024b532numeric1 unique values
0 missing
FCFP4_1024b302numeric1 unique values
0 missing
FCFP4_1024b533numeric1 unique values
0 missing
FCFP4_1024b303numeric1 unique values
0 missing
FCFP4_1024b534numeric1 unique values
0 missing
FCFP4_1024b304numeric1 unique values
0 missing
FCFP4_1024b535numeric1 unique values
0 missing
FCFP4_1024b305numeric1 unique values
0 missing
FCFP4_1024b536numeric1 unique values
0 missing

62 properties

35
Number of instances (rows) of the dataset.
719
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.
718
Number of numeric attributes.
1
Number of nominal attributes.
0.03
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.
3.09
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.09
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.
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.
35
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
14.75
Third quartile of kurtosis among attributes of the numeric type.
7.59
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.86
Percentage of numeric attributes.
0
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-2.13
Minimum skewness among attributes of the numeric type.
0.14
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.
3.99
Third quartile of skewness among attributes of the numeric type.
5.92
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
4.69
First quartile of kurtosis among attributes of the numeric type.
0
Third quartile of standard deviation of attributes of the numeric type.
1.29
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.
12.06
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.
2.53
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0
First quartile of standard deviation of attributes of the numeric type.
-0.31
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.
8.03
Second quartile (Median) of kurtosis among attributes of the numeric type.
20.54
Number of attributes divided by the number of instances.
3.07
Mean skewness among attributes of the numeric type.
0
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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