Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2954

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2954

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: CHEMBL2954 (TID: 11534), and it has 1703 rows and 154 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.

156 features

pXC50 (target)numeric666 unique values
0 missing
molecule_id (row identifier)nominal1703 unique values
0 missing
FCFP4_1024b164numeric2 unique values
0 missing
FCFP4_1024b399numeric2 unique values
0 missing
FCFP4_1024b726numeric2 unique values
0 missing
FCFP4_1024b408numeric2 unique values
0 missing
FCFP4_1024b680numeric2 unique values
0 missing
FCFP4_1024b102numeric2 unique values
0 missing
FCFP4_1024b413numeric2 unique values
0 missing
FCFP4_1024b464numeric2 unique values
0 missing
FCFP4_1024b787numeric2 unique values
0 missing
FCFP4_1024b26numeric2 unique values
0 missing
FCFP4_1024b479numeric2 unique values
0 missing
FCFP4_1024b891numeric2 unique values
0 missing
FCFP4_1024b553numeric2 unique values
0 missing
FCFP4_1024b697numeric2 unique values
0 missing
FCFP4_1024b256numeric2 unique values
0 missing
FCFP4_1024b600numeric2 unique values
0 missing
FCFP4_1024b541numeric2 unique values
0 missing
FCFP4_1024b135numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b330numeric2 unique values
0 missing
FCFP4_1024b530numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b639numeric2 unique values
0 missing
FCFP4_1024b532numeric2 unique values
0 missing
FCFP4_1024b301numeric2 unique values
0 missing
FCFP4_1024b839numeric2 unique values
0 missing
FCFP4_1024b450numeric2 unique values
0 missing
FCFP4_1024b475numeric2 unique values
0 missing
FCFP4_1024b460numeric2 unique values
0 missing
FCFP4_1024b269numeric2 unique values
0 missing
FCFP4_1024b799numeric2 unique values
0 missing
FCFP4_1024b507numeric2 unique values
0 missing
FCFP4_1024b540numeric2 unique values
0 missing
FCFP4_1024b820numeric2 unique values
0 missing
FCFP4_1024b713numeric2 unique values
0 missing
FCFP4_1024b510numeric2 unique values
0 missing
FCFP4_1024b156numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b917numeric2 unique values
0 missing
FCFP4_1024b141numeric2 unique values
0 missing
FCFP4_1024b745numeric2 unique values
0 missing
FCFP4_1024b365numeric2 unique values
0 missing
FCFP4_1024b651numeric2 unique values
0 missing
FCFP4_1024b281numeric2 unique values
0 missing
FCFP4_1024b366numeric2 unique values
0 missing
FCFP4_1024b61numeric2 unique values
0 missing
FCFP4_1024b630numeric2 unique values
0 missing
FCFP4_1024b45numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b702numeric2 unique values
0 missing
FCFP4_1024b768numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b885numeric2 unique values
0 missing
FCFP4_1024b855numeric2 unique values
0 missing
FCFP4_1024b226numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b879numeric2 unique values
0 missing
FCFP4_1024b492numeric2 unique values
0 missing
FCFP4_1024b477numeric2 unique values
0 missing
FCFP4_1024b1022numeric2 unique values
0 missing
FCFP4_1024b960numeric2 unique values
0 missing
FCFP4_1024b286numeric2 unique values
0 missing
FCFP4_1024b678numeric2 unique values
0 missing
FCFP4_1024b512numeric2 unique values
0 missing
FCFP4_1024b641numeric2 unique values
0 missing
FCFP4_1024b208numeric2 unique values
0 missing
FCFP4_1024b37numeric2 unique values
0 missing
FCFP4_1024b11numeric2 unique values
0 missing
FCFP4_1024b614numeric2 unique values
0 missing
FCFP4_1024b120numeric2 unique values
0 missing
FCFP4_1024b316numeric2 unique values
0 missing
FCFP4_1024b437numeric2 unique values
0 missing
FCFP4_1024b73numeric2 unique values
0 missing
FCFP4_1024b87numeric2 unique values
0 missing
FCFP4_1024b447numeric2 unique values
0 missing
FCFP4_1024b653numeric2 unique values
0 missing
FCFP4_1024b727numeric2 unique values
0 missing
FCFP4_1024b643numeric2 unique values
0 missing
FCFP4_1024b374numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b323numeric2 unique values
0 missing
FCFP4_1024b815numeric2 unique values
0 missing
FCFP4_1024b163numeric2 unique values
0 missing
FCFP4_1024b31numeric2 unique values
0 missing
FCFP4_1024b730numeric2 unique values
0 missing
FCFP4_1024b387numeric2 unique values
0 missing
FCFP4_1024b12numeric2 unique values
0 missing
FCFP4_1024b193numeric2 unique values
0 missing
FCFP4_1024b580numeric2 unique values
0 missing
FCFP4_1024b410numeric2 unique values
0 missing
FCFP4_1024b827numeric2 unique values
0 missing
FCFP4_1024b829numeric2 unique values
0 missing
FCFP4_1024b766numeric2 unique values
0 missing
FCFP4_1024b903numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b935numeric2 unique values
0 missing
FCFP4_1024b416numeric2 unique values
0 missing
FCFP4_1024b70numeric2 unique values
0 missing
FCFP4_1024b985numeric2 unique values
0 missing
FCFP4_1024b58numeric2 unique values
0 missing
FCFP4_1024b888numeric2 unique values
0 missing
FCFP4_1024b220numeric2 unique values
0 missing
FCFP4_1024b805numeric2 unique values
0 missing
FCFP4_1024b992numeric2 unique values
0 missing
FCFP4_1024b667numeric2 unique values
0 missing
FCFP4_1024b283numeric2 unique values
0 missing
FCFP4_1024b632numeric2 unique values
0 missing
FCFP4_1024b537numeric2 unique values
0 missing
FCFP4_1024b297numeric2 unique values
0 missing
FCFP4_1024b453numeric2 unique values
0 missing
FCFP4_1024b825numeric2 unique values
0 missing
FCFP4_1024b742numeric2 unique values
0 missing
FCFP4_1024b689numeric2 unique values
0 missing
FCFP4_1024b562numeric2 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b71numeric2 unique values
0 missing
FCFP4_1024b148numeric2 unique values
0 missing
FCFP4_1024b54numeric2 unique values
0 missing
FCFP4_1024b292numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b861numeric2 unique values
0 missing
FCFP4_1024b622numeric2 unique values
0 missing
FCFP4_1024b424numeric2 unique values
0 missing
FCFP4_1024b104numeric2 unique values
0 missing
FCFP4_1024b264numeric2 unique values
0 missing
FCFP4_1024b435numeric2 unique values
0 missing
FCFP4_1024b56numeric2 unique values
0 missing
FCFP4_1024b957numeric2 unique values
0 missing
FCFP4_1024b217numeric2 unique values
0 missing
FCFP4_1024b341numeric2 unique values
0 missing
FCFP4_1024b711numeric2 unique values
0 missing
FCFP4_1024b268numeric2 unique values
0 missing
FCFP4_1024b650numeric2 unique values
0 missing
FCFP4_1024b391numeric2 unique values
0 missing
FCFP4_1024b939numeric2 unique values
0 missing
FCFP4_1024b206numeric2 unique values
0 missing
FCFP4_1024b138numeric2 unique values
0 missing
FCFP4_1024b159numeric2 unique values
0 missing
FCFP4_1024b404numeric2 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b544numeric2 unique values
0 missing
FCFP4_1024b205numeric2 unique values
0 missing
FCFP4_1024b659numeric2 unique values
0 missing
FCFP4_1024b1018numeric2 unique values
0 missing
FCFP4_1024b556numeric2 unique values
0 missing
FCFP4_1024b454numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing

62 properties

1703
Number of instances (rows) of the dataset.
156
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.
155
Number of numeric attributes.
1
Number of nominal attributes.
0.27
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.
3.73
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.99
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.24
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.
564.33
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
26.96
Third quartile of kurtosis among attributes of the numeric type.
6.66
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.36
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.
-1.13
Minimum skewness among attributes of the numeric type.
0.64
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.
5.38
Third quartile of skewness among attributes of the numeric type.
23.78
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
1.18
First quartile of kurtosis among attributes of the numeric type.
0.37
Third quartile of standard deviation of attributes of the numeric type.
1.23
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.03
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
28.21
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.
0.16
Mean of means among attributes of the numeric type.
1.78
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.17
First quartile of standard deviation of attributes of the numeric type.
0.01
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.
11.96
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.09
Number of attributes divided by the number of instances.
4.24
Mean skewness among attributes of the numeric type.
0.06
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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