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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4481

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4481

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: CHEMBL4481 (TID: 12425), and it has 913 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)numeric437 unique values
0 missing
molecule_id (row identifier)nominal913 unique values
0 missing
FCFP4_1024b133numeric2 unique values
0 missing
FCFP4_1024b876numeric2 unique values
0 missing
FCFP4_1024b761numeric2 unique values
0 missing
FCFP4_1024b120numeric2 unique values
0 missing
FCFP4_1024b432numeric2 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b347numeric2 unique values
0 missing
FCFP4_1024b586numeric2 unique values
0 missing
FCFP4_1024b155numeric2 unique values
0 missing
FCFP4_1024b30numeric2 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b771numeric2 unique values
0 missing
FCFP4_1024b892numeric2 unique values
0 missing
FCFP4_1024b899numeric2 unique values
0 missing
FCFP4_1024b206numeric2 unique values
0 missing
FCFP4_1024b970numeric2 unique values
0 missing
FCFP4_1024b453numeric2 unique values
0 missing
FCFP4_1024b738numeric2 unique values
0 missing
FCFP4_1024b255numeric2 unique values
0 missing
FCFP4_1024b694numeric2 unique values
0 missing
FCFP4_1024b283numeric2 unique values
0 missing
FCFP4_1024b280numeric2 unique values
0 missing
FCFP4_1024b264numeric2 unique values
0 missing
FCFP4_1024b358numeric2 unique values
0 missing
FCFP4_1024b363numeric2 unique values
0 missing
FCFP4_1024b516numeric2 unique values
0 missing
FCFP4_1024b732numeric2 unique values
0 missing
FCFP4_1024b207numeric2 unique values
0 missing
FCFP4_1024b489numeric2 unique values
0 missing
FCFP4_1024b871numeric2 unique values
0 missing
FCFP4_1024b971numeric2 unique values
0 missing
FCFP4_1024b8numeric2 unique values
0 missing
FCFP4_1024b65numeric2 unique values
0 missing
FCFP4_1024b760numeric2 unique values
0 missing
FCFP4_1024b429numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b376numeric2 unique values
0 missing
FCFP4_1024b412numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b653numeric2 unique values
0 missing
FCFP4_1024b820numeric2 unique values
0 missing
FCFP4_1024b804numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b685numeric2 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b54numeric2 unique values
0 missing
FCFP4_1024b430numeric2 unique values
0 missing
FCFP4_1024b222numeric2 unique values
0 missing
FCFP4_1024b750numeric2 unique values
0 missing
FCFP4_1024b525numeric2 unique values
0 missing

62 properties

913
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.
0.38
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.
2.02
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.
0.35
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
0.02
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
38.72
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
3.85
Third quartile of kurtosis among attributes of the numeric type.
5.88
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
98.11
Percentage of numeric attributes.
0.29
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-0.19
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.
The maximum number of distinct values among attributes of the nominal type.
0.15
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.42
Third quartile of skewness among attributes of the numeric type.
6.37
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.85
First quartile of kurtosis among attributes of the numeric type.
0.46
Third quartile of standard deviation of attributes of the numeric type.
1.34
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.12
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
3.6
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.
0.3
Mean of means among attributes of the numeric type.
0.91
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.32
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.
2.08
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.06
Number of attributes divided by the number of instances.
1.96
Mean skewness among attributes of the numeric type.
0.15
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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