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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5223

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5223

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: CHEMBL5223 (TID: 101121), and it has 51 rows and 119 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

121 features

pXC50 (target)numeric9 unique values
0 missing
molecule_id (row identifier)nominal51 unique values
0 missing
ATS6inumeric41 unique values
0 missing
ATSC5vnumeric41 unique values
0 missing
ATSC6vnumeric42 unique values
0 missing
ATSC7pnumeric42 unique values
0 missing
CIC2numeric40 unique values
0 missing
AACnumeric37 unique values
0 missing
AECCnumeric33 unique values
0 missing
ALOGPnumeric42 unique values
0 missing
ALOGP2numeric42 unique values
0 missing
AMRnumeric42 unique values
0 missing
AMWnumeric37 unique values
0 missing
ARRnumeric20 unique values
0 missing
ATS1enumeric39 unique values
0 missing
ATS1inumeric40 unique values
0 missing
ATS1mnumeric39 unique values
0 missing
ATS1pnumeric41 unique values
0 missing
ATS1snumeric41 unique values
0 missing
ATS1vnumeric40 unique values
0 missing
ATS2enumeric41 unique values
0 missing
ATS2inumeric40 unique values
0 missing
ATS2mnumeric40 unique values
0 missing
ATS2pnumeric39 unique values
0 missing
ATS2snumeric42 unique values
0 missing
ATS2vnumeric39 unique values
0 missing
ATS3enumeric41 unique values
0 missing
ATS3inumeric41 unique values
0 missing
ATS3mnumeric41 unique values
0 missing
ATS3pnumeric41 unique values
0 missing
ATS3snumeric39 unique values
0 missing
ATS3vnumeric40 unique values
0 missing
ATS4enumeric41 unique values
0 missing
ATS4inumeric39 unique values
0 missing
ATS4mnumeric40 unique values
0 missing
ATS4pnumeric41 unique values
0 missing
ATS4snumeric42 unique values
0 missing
ATS4vnumeric41 unique values
0 missing
ATS5enumeric42 unique values
0 missing
ATS5inumeric42 unique values
0 missing
ATS5mnumeric39 unique values
0 missing
ATS5pnumeric41 unique values
0 missing
ATS5snumeric42 unique values
0 missing
ATS5vnumeric41 unique values
0 missing
ATS6enumeric41 unique values
0 missing
ATS6mnumeric41 unique values
0 missing
ATS6pnumeric41 unique values
0 missing
ATS6snumeric41 unique values
0 missing
ATS6vnumeric42 unique values
0 missing
ATS7enumeric41 unique values
0 missing
ATS7inumeric39 unique values
0 missing
ATS7mnumeric39 unique values
0 missing
ATS7pnumeric41 unique values
0 missing
ATS7snumeric40 unique values
0 missing
ATS7vnumeric38 unique values
0 missing
ATS8enumeric39 unique values
0 missing
ATS8inumeric39 unique values
0 missing
ATS8mnumeric39 unique values
0 missing
ATS8pnumeric40 unique values
0 missing
ATS8snumeric40 unique values
0 missing
ATS8vnumeric39 unique values
0 missing
ATSC1enumeric29 unique values
0 missing
ATSC1inumeric39 unique values
0 missing
ATSC1mnumeric41 unique values
0 missing
ATSC1pnumeric41 unique values
0 missing
ATSC1snumeric42 unique values
0 missing
ATSC1vnumeric41 unique values
0 missing
ATSC2enumeric37 unique values
0 missing
ATSC2inumeric39 unique values
0 missing
ATSC2mnumeric42 unique values
0 missing
ATSC2pnumeric42 unique values
0 missing
ATSC2snumeric42 unique values
0 missing
ATSC2vnumeric42 unique values
0 missing
ATSC3enumeric39 unique values
0 missing
ATSC3inumeric41 unique values
0 missing
ATSC3mnumeric42 unique values
0 missing
ATSC3pnumeric42 unique values
0 missing
ATSC3snumeric42 unique values
0 missing
ATSC3vnumeric42 unique values
0 missing
ATSC4enumeric39 unique values
0 missing
ATSC4inumeric40 unique values
0 missing
ATSC4mnumeric42 unique values
0 missing
ATSC4pnumeric42 unique values
0 missing
ATSC4snumeric42 unique values
0 missing
ATSC4vnumeric42 unique values
0 missing
ATSC5enumeric40 unique values
0 missing
ATSC5inumeric42 unique values
0 missing
ATSC5mnumeric42 unique values
0 missing
ATSC5pnumeric42 unique values
0 missing
ATSC5snumeric42 unique values
0 missing
ATSC6enumeric37 unique values
0 missing
ATSC6inumeric42 unique values
0 missing
ATSC6mnumeric42 unique values
0 missing
ATSC6pnumeric42 unique values
0 missing
ATSC6snumeric42 unique values
0 missing
ATSC7enumeric37 unique values
0 missing
ATSC7inumeric41 unique values
0 missing
ATSC7mnumeric42 unique values
0 missing
ATSC7snumeric42 unique values
0 missing
ATSC7vnumeric42 unique values
0 missing
ATSC8enumeric37 unique values
0 missing
ATSC8inumeric41 unique values
0 missing
ATSC8mnumeric42 unique values
0 missing
ATSC8pnumeric42 unique values
0 missing
ATSC8snumeric41 unique values
0 missing
ATSC8vnumeric41 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric14 unique values
0 missing
BIC0numeric33 unique values
0 missing
BIC1numeric36 unique values
0 missing
BIC2numeric37 unique values
0 missing
BIC3numeric36 unique values
0 missing
BIC4numeric34 unique values
0 missing
BIC5numeric35 unique values
0 missing
BIDnumeric21 unique values
0 missing
BLInumeric38 unique values
0 missing
BLTA96numeric37 unique values
0 missing
BLTD48numeric37 unique values
0 missing
BLTF96numeric35 unique values
0 missing
C.numeric31 unique values
0 missing
C.001numeric4 unique values
0 missing

62 properties

51
Number of instances (rows) of the dataset.
121
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.
120
Number of numeric attributes.
1
Number of nominal attributes.
1.28
Second quartile (Median) of kurtosis among attributes of the numeric type.
2.37
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
4.16
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.
0.97
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.
1.76
Mean standard deviation of attributes of the numeric type.
0.77
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
0.25
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.46
Minimum kurtosis among attributes of the numeric type.
-4.13
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
28.78
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
3.09
Third quartile of kurtosis among attributes of the numeric type.
83.62
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.17
Percentage of numeric attributes.
7.92
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-0.67
Minimum skewness among attributes of the numeric type.
0.83
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.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.35
Third quartile of skewness among attributes of the numeric type.
4.77
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.37
First quartile of kurtosis among attributes of the numeric type.
1.91
Third quartile of standard deviation of attributes of the numeric type.
18.88
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
1.7
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.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
2.41
Mean kurtosis among attributes of the numeric type.
0.45
First quartile of skewness among attributes of the numeric type.
7.18
Mean of means among attributes of the numeric type.
0.15
First quartile of standard deviation of attributes of the numeric type.
0.72
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.

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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