Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3764

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3764

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3764 (TID: 10927), and it has 446 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)numeric264 unique values
0 missing
molecule_id (row identifier)nominal446 unique values
0 missing
FCFP4_1024b752numeric2 unique values
0 missing
FCFP4_1024b214numeric2 unique values
0 missing
FCFP4_1024b182numeric2 unique values
0 missing
FCFP4_1024b114numeric2 unique values
0 missing
FCFP4_1024b151numeric2 unique values
0 missing
FCFP4_1024b374numeric2 unique values
0 missing
FCFP4_1024b455numeric2 unique values
0 missing
FCFP4_1024b492numeric2 unique values
0 missing
FCFP4_1024b265numeric2 unique values
0 missing
FCFP4_1024b178numeric2 unique values
0 missing
FCFP4_1024b884numeric2 unique values
0 missing
FCFP4_1024b187numeric2 unique values
0 missing
FCFP4_1024b888numeric2 unique values
0 missing
FCFP4_1024b728numeric2 unique values
0 missing
FCFP4_1024b698numeric2 unique values
0 missing
FCFP4_1024b360numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b378numeric2 unique values
0 missing
FCFP4_1024b115numeric2 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b859numeric2 unique values
0 missing
FCFP4_1024b180numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
FCFP4_1024b37numeric2 unique values
0 missing
FCFP4_1024b483numeric2 unique values
0 missing
FCFP4_1024b123numeric2 unique values
0 missing
FCFP4_1024b612numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b9numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b541numeric2 unique values
0 missing
FCFP4_1024b8numeric2 unique values
0 missing
FCFP4_1024b799numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b614numeric2 unique values
0 missing
FCFP4_1024b264numeric2 unique values
0 missing
FCFP4_1024b436numeric2 unique values
0 missing
FCFP4_1024b365numeric2 unique values
0 missing
FCFP4_1024b630numeric2 unique values
0 missing
FCFP4_1024b765numeric2 unique values
0 missing
FCFP4_1024b725numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b540numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b430numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing

62 properties

446
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
Percentage of binary attributes.
0.4
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.01
Minimum kurtosis among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
5.09
Maximum kurtosis among attributes of the numeric type.
0.1
Minimum of means among attributes of the numeric type.
0
Percentage of missing values.
1.31
Third quartile of kurtosis among attributes of the numeric type.
6.73
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
98.11
Percentage of numeric attributes.
0.33
Third quartile of means 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.
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.
-1.1
Minimum skewness among attributes of the numeric type.
First quartile of entropy among attributes.
1.82
Third quartile of skewness among attributes of the numeric type.
2.66
Maximum skewness among attributes of the numeric type.
0.3
Minimum standard deviation of attributes of the numeric type.
-0.85
First quartile of kurtosis among attributes of the numeric type.
0.44
Third quartile of standard deviation of attributes of the numeric type.
1.15
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.16
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
First quartile of mutual information between the nominal attributes and the target attribute.
0.33
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
0.74
First quartile of skewness among attributes of the numeric type.
0.38
Mean of means among attributes of the numeric type.
0.37
First quartile of standard deviation of attributes of the numeric type.
-0.02
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among 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.
0.25
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.12
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.2
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.
1.25
Mean skewness among 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.
0.42
Mean standard deviation of attributes of the numeric type.
1.5
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.

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