Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2745

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2745

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: CHEMBL2745 (TID: 12741), and it has 49 rows and 358 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.

360 features

pXC50 (target)numeric41 unique values
0 missing
molecule_id (row identifier)nominal49 unique values
0 missing
FCFP4_1024b306numeric1 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b307numeric1 unique values
0 missing
FCFP4_1024b10numeric1 unique values
0 missing
FCFP4_1024b308numeric1 unique values
0 missing
FCFP4_1024b100numeric1 unique values
0 missing
FCFP4_1024b309numeric1 unique values
0 missing
FCFP4_1024b1000numeric1 unique values
0 missing
FCFP4_1024b31numeric1 unique values
0 missing
FCFP4_1024b1001numeric1 unique values
0 missing
FCFP4_1024b310numeric1 unique values
0 missing
FCFP4_1024b1002numeric1 unique values
0 missing
FCFP4_1024b311numeric1 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing
FCFP4_1024b312numeric1 unique values
0 missing
FCFP4_1024b1004numeric1 unique values
0 missing
FCFP4_1024b313numeric2 unique values
0 missing
FCFP4_1024b1005numeric1 unique values
0 missing
FCFP4_1024b314numeric2 unique values
0 missing
FCFP4_1024b1006numeric1 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
FCFP4_1024b319numeric2 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b1011numeric1 unique values
0 missing
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0 missing
FCFP4_1024b1012numeric2 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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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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0 missing
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0 missing
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0 missing
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FCFP4_1024b382numeric1 unique values
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FCFP4_1024b152numeric1 unique values
0 missing
FCFP4_1024b383numeric1 unique values
0 missing
FCFP4_1024b153numeric1 unique values
0 missing
FCFP4_1024b384numeric1 unique values
0 missing
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0 missing
FCFP4_1024b385numeric1 unique values
0 missing
FCFP4_1024b155numeric2 unique values
0 missing
FCFP4_1024b386numeric1 unique values
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0 missing
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0 missing
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0 missing
FCFP4_1024b388numeric1 unique values
0 missing
FCFP4_1024b158numeric1 unique values
0 missing
FCFP4_1024b389numeric2 unique values
0 missing
FCFP4_1024b159numeric1 unique values
0 missing
FCFP4_1024b39numeric1 unique values
0 missing
FCFP4_1024b16numeric1 unique values
0 missing
FCFP4_1024b390numeric1 unique values
0 missing
FCFP4_1024b160numeric1 unique values
0 missing
FCFP4_1024b391numeric1 unique values
0 missing
FCFP4_1024b161numeric1 unique values
0 missing
FCFP4_1024b392numeric1 unique values
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FCFP4_1024b162numeric1 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
FCFP4_1024b395numeric2 unique values
0 missing
FCFP4_1024b165numeric2 unique values
0 missing
FCFP4_1024b396numeric1 unique values
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0 missing
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FCFP4_1024b167numeric1 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
FCFP4_1024b178numeric2 unique values
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FCFP4_1024b179numeric1 unique values
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0 missing
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FCFP4_1024b187numeric2 unique values
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FCFP4_1024b188numeric2 unique values
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FCFP4_1024b189numeric1 unique values
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FCFP4_1024b192numeric1 unique values
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FCFP4_1024b195numeric2 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
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0 missing
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0 missing
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FCFP4_1024b209numeric2 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
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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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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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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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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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0 missing
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0 missing
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0 missing

62 properties

49
Number of instances (rows) of the dataset.
360
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.
359
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.
7.35
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
49
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.
4.9
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.
0.04
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.
7
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-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.
49
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.
4.81
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.
49
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.
99.72
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.
-3.78
Minimum skewness among attributes of the numeric type.
0.28
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
7
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
7
Third quartile of skewness among attributes of the numeric type.
0.69
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
12.79
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.
32.36
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.
3.78
First quartile of skewness among attributes of the numeric type.
0.18
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
Define a new task