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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1836

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1836

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: CHEMBL1836 (TID: 262), and it has 429 rows and 51 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.

53 features

pXC50 (target)numeric285 unique values
0 missing
molecule_id (row identifier)nominal429 unique values
0 missing
FCFP4_1024b600numeric2 unique values
0 missing
FCFP4_1024b634numeric2 unique values
0 missing
FCFP4_1024b1010numeric2 unique values
0 missing
FCFP4_1024b680numeric2 unique values
0 missing
FCFP4_1024b526numeric2 unique values
0 missing
FCFP4_1024b389numeric2 unique values
0 missing
FCFP4_1024b650numeric2 unique values
0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b4numeric2 unique values
0 missing
FCFP4_1024b87numeric2 unique values
0 missing
FCFP4_1024b61numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b873numeric2 unique values
0 missing
FCFP4_1024b936numeric2 unique values
0 missing
FCFP4_1024b399numeric2 unique values
0 missing
FCFP4_1024b496numeric2 unique values
0 missing
FCFP4_1024b572numeric2 unique values
0 missing
FCFP4_1024b1012numeric2 unique values
0 missing
FCFP4_1024b300numeric2 unique values
0 missing
FCFP4_1024b327numeric2 unique values
0 missing
FCFP4_1024b158numeric2 unique values
0 missing
FCFP4_1024b221numeric2 unique values
0 missing
FCFP4_1024b365numeric2 unique values
0 missing
FCFP4_1024b860numeric2 unique values
0 missing
FCFP4_1024b136numeric2 unique values
0 missing
FCFP4_1024b57numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing
FCFP4_1024b1014numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b528numeric2 unique values
0 missing
FCFP4_1024b967numeric2 unique values
0 missing
FCFP4_1024b708numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b218numeric2 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b187numeric2 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b395numeric2 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b303numeric2 unique values
0 missing
FCFP4_1024b313numeric2 unique values
0 missing
FCFP4_1024b711numeric2 unique values
0 missing
FCFP4_1024b793numeric2 unique values
0 missing
FCFP4_1024b286numeric2 unique values
0 missing
FCFP4_1024b351numeric2 unique values
0 missing
FCFP4_1024b179numeric2 unique values
0 missing
FCFP4_1024b39numeric2 unique values
0 missing
FCFP4_1024b435numeric2 unique values
0 missing

62 properties

429
Number of instances (rows) of the dataset.
53
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.
52
Number of numeric attributes.
1
Number of nominal attributes.
6.71
Maximum skewness among attributes of the numeric type.
0.14
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
3.24
Third quartile of skewness among attributes of the numeric type.
1.46
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.66
First quartile of kurtosis among attributes of the numeric type.
0.43
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.
0.08
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
7.02
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.
0.31
Mean of means among attributes of the numeric type.
1.11
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.26
First quartile of standard deviation of attributes of the numeric type.
0
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.
2.66
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.12
Number of attributes divided by the number of instances.
2.35
Mean skewness among attributes of the numeric type.
0.13
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.
Percentage of instances belonging to the most frequent class.
0.36
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.
2.16
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.01
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
43.2
Maximum kurtosis among attributes of the numeric type.
0.02
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
6.62
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.
8.55
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.
98.11
Percentage of numeric attributes.
0.26
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.38
Minimum skewness among attributes of the numeric type.
1.89
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.

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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