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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL612444

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL612444

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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: CHEMBL612444 (TID: 100264), and it has 56 rows and 1024 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. They were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

1026 features

pXC50 (target)numeric9 unique values
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molecule_id (row identifier)nominal56 unique values
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FCFP4_1024b1numeric1 unique values
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FCFP4_1024b921numeric2 unique values
0 missing
FCFP4_1024b922numeric2 unique values
0 missing
FCFP4_1024b923numeric1 unique values
0 missing
FCFP4_1024b924numeric1 unique values
0 missing
FCFP4_1024b925numeric2 unique values
0 missing
FCFP4_1024b926numeric1 unique values
0 missing
FCFP4_1024b927numeric1 unique values
0 missing
FCFP4_1024b928numeric1 unique values
0 missing
FCFP4_1024b929numeric1 unique values
0 missing
FCFP4_1024b93numeric1 unique values
0 missing
FCFP4_1024b930numeric2 unique values
0 missing
FCFP4_1024b931numeric1 unique values
0 missing
FCFP4_1024b932numeric1 unique values
0 missing
FCFP4_1024b933numeric2 unique values
0 missing
FCFP4_1024b934numeric1 unique values
0 missing
FCFP4_1024b935numeric1 unique values
0 missing
FCFP4_1024b936numeric1 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b938numeric1 unique values
0 missing
FCFP4_1024b939numeric1 unique values
0 missing
FCFP4_1024b94numeric1 unique values
0 missing
FCFP4_1024b940numeric2 unique values
0 missing
FCFP4_1024b941numeric1 unique values
0 missing
FCFP4_1024b942numeric2 unique values
0 missing
FCFP4_1024b943numeric1 unique values
0 missing
FCFP4_1024b944numeric1 unique values
0 missing
FCFP4_1024b945numeric1 unique values
0 missing
FCFP4_1024b946numeric1 unique values
0 missing
FCFP4_1024b947numeric1 unique values
0 missing
FCFP4_1024b948numeric1 unique values
0 missing
FCFP4_1024b949numeric1 unique values
0 missing
FCFP4_1024b95numeric1 unique values
0 missing
FCFP4_1024b950numeric1 unique values
0 missing
FCFP4_1024b951numeric1 unique values
0 missing
FCFP4_1024b952numeric1 unique values
0 missing
FCFP4_1024b953numeric1 unique values
0 missing
FCFP4_1024b954numeric2 unique values
0 missing
FCFP4_1024b955numeric1 unique values
0 missing
FCFP4_1024b956numeric2 unique values
0 missing
FCFP4_1024b957numeric1 unique values
0 missing
FCFP4_1024b958numeric1 unique values
0 missing
FCFP4_1024b959numeric1 unique values
0 missing
FCFP4_1024b96numeric1 unique values
0 missing
FCFP4_1024b960numeric1 unique values
0 missing
FCFP4_1024b961numeric1 unique values
0 missing
FCFP4_1024b962numeric1 unique values
0 missing
FCFP4_1024b963numeric1 unique values
0 missing
FCFP4_1024b964numeric2 unique values
0 missing
FCFP4_1024b965numeric1 unique values
0 missing
FCFP4_1024b966numeric1 unique values
0 missing
FCFP4_1024b967numeric1 unique values
0 missing
FCFP4_1024b968numeric1 unique values
0 missing
FCFP4_1024b969numeric1 unique values
0 missing
FCFP4_1024b97numeric1 unique values
0 missing
FCFP4_1024b970numeric2 unique values
0 missing
FCFP4_1024b971numeric2 unique values
0 missing
FCFP4_1024b972numeric1 unique values
0 missing
FCFP4_1024b973numeric2 unique values
0 missing
FCFP4_1024b974numeric1 unique values
0 missing
FCFP4_1024b975numeric2 unique values
0 missing

62 properties

56
Number of instances (rows) of the dataset.
1026
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.
1025
Number of numeric attributes.
1
Number of nominal attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
99.9
Percentage of numeric attributes.
0.1
Percentage of nominal attributes.
First quartile of entropy among attributes.
-1.28
First quartile of kurtosis among attributes of the numeric type.
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.
0.79
First quartile of skewness among attributes of the numeric type.
0
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
10.06
Second quartile (Median) of kurtosis among attributes of the numeric type.
0
Second quartile (Median) of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
3.42
Second quartile (Median) of skewness among attributes of the numeric type.
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
56
Third quartile of kurtosis among attributes of the numeric type.
0
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
7.48
Third quartile of skewness among attributes of the numeric type.
0
Third quartile of standard deviation of attributes of the numeric type.
0.54
Average class difference between consecutive instances.
0.05
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
18.32
Number of attributes divided by the number of instances.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
Percentage of instances belonging to the most frequent class.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
56
Maximum kurtosis among attributes of the numeric type.
4.45
Maximum of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
7.48
Maximum skewness among attributes of the numeric type.
0.62
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
20.83
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
Average mutual information between the nominal attributes and the target attribute.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Average number of distinct values among the attributes of the nominal type.
3.52
Mean skewness among attributes of the numeric type.
0.07
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.07
Minimum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
-7.48
Minimum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.

12 tasks

2 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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