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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5040

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5040

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: CHEMBL5040 (TID: 20165), and it has 33 rows and 116 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.

118 features

pXC50 (target)numeric31 unique values
0 missing
molecule_id (row identifier)nominal33 unique values
0 missing
GATS4snumeric33 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
AACnumeric22 unique values
0 missing
AECCnumeric18 unique values
0 missing
ALOGPnumeric28 unique values
0 missing
ALOGP2numeric28 unique values
0 missing
AMRnumeric28 unique values
0 missing
AMWnumeric28 unique values
0 missing
ARRnumeric10 unique values
0 missing
ATS1enumeric26 unique values
0 missing
ATS1inumeric28 unique values
0 missing
ATS1mnumeric27 unique values
0 missing
ATS1pnumeric28 unique values
0 missing
ATS1snumeric27 unique values
0 missing
ATS1vnumeric26 unique values
0 missing
ATS2enumeric28 unique values
0 missing
ATS2inumeric28 unique values
0 missing
ATS2mnumeric27 unique values
0 missing
ATS2pnumeric28 unique values
0 missing
ATS2snumeric31 unique values
0 missing
ATS2vnumeric25 unique values
0 missing
ATS3enumeric29 unique values
0 missing
ATS3inumeric28 unique values
0 missing
ATS3mnumeric30 unique values
0 missing
ATS3pnumeric30 unique values
0 missing
ATS3snumeric32 unique values
0 missing
ATS3vnumeric30 unique values
0 missing
ATS4enumeric32 unique values
0 missing
ATS4inumeric30 unique values
0 missing
ATS4mnumeric31 unique values
0 missing
ATS4pnumeric31 unique values
0 missing
ATS4snumeric33 unique values
0 missing
ATS4vnumeric32 unique values
0 missing
ATS5enumeric32 unique values
0 missing
ATS5inumeric32 unique values
0 missing
ATS5mnumeric33 unique values
0 missing
ATS5pnumeric33 unique values
0 missing
ATS5snumeric32 unique values
0 missing
ATS5vnumeric32 unique values
0 missing
ATS6enumeric32 unique values
0 missing
ATS6inumeric33 unique values
0 missing
ATS6mnumeric32 unique values
0 missing
ATS6pnumeric33 unique values
0 missing
ATS6snumeric31 unique values
0 missing
ATS6vnumeric32 unique values
0 missing
ATS7enumeric32 unique values
0 missing
ATS7inumeric33 unique values
0 missing
ATS7mnumeric33 unique values
0 missing
ATS7pnumeric33 unique values
0 missing
ATS7snumeric32 unique values
0 missing
ATS7vnumeric33 unique values
0 missing
ATS8enumeric33 unique values
0 missing
ATS8inumeric33 unique values
0 missing
ATS8mnumeric33 unique values
0 missing
ATS8pnumeric31 unique values
0 missing
ATS8snumeric33 unique values
0 missing
ATS8vnumeric32 unique values
0 missing
ATSC1enumeric27 unique values
0 missing
ATSC1inumeric27 unique values
0 missing
ATSC1mnumeric28 unique values
0 missing
ATSC1pnumeric28 unique values
0 missing
ATSC1snumeric30 unique values
0 missing
ATSC1vnumeric28 unique values
0 missing
ATSC2enumeric27 unique values
0 missing
ATSC2inumeric27 unique values
0 missing
ATSC2mnumeric28 unique values
0 missing
ATSC2pnumeric28 unique values
0 missing
ATSC2snumeric33 unique values
0 missing
ATSC2vnumeric28 unique values
0 missing
ATSC3enumeric31 unique values
0 missing
ATSC3inumeric30 unique values
0 missing
ATSC3mnumeric31 unique values
0 missing
ATSC3pnumeric31 unique values
0 missing
ATSC3snumeric33 unique values
0 missing
ATSC3vnumeric30 unique values
0 missing
ATSC4enumeric32 unique values
0 missing
ATSC4inumeric32 unique values
0 missing
ATSC4mnumeric33 unique values
0 missing
ATSC4pnumeric32 unique values
0 missing
ATSC4snumeric33 unique values
0 missing
ATSC4vnumeric33 unique values
0 missing
ATSC5enumeric33 unique values
0 missing
ATSC5inumeric33 unique values
0 missing
ATSC5mnumeric33 unique values
0 missing
ATSC5pnumeric33 unique values
0 missing
ATSC5snumeric33 unique values
0 missing
ATSC5vnumeric33 unique values
0 missing
ATSC6enumeric33 unique values
0 missing
ATSC6inumeric33 unique values
0 missing
ATSC6mnumeric33 unique values
0 missing
ATSC6pnumeric33 unique values
0 missing
ATSC6snumeric33 unique values
0 missing
ATSC6vnumeric33 unique values
0 missing
ATSC7enumeric33 unique values
0 missing
ATSC7inumeric33 unique values
0 missing
ATSC7mnumeric33 unique values
0 missing
ATSC7pnumeric33 unique values
0 missing
ATSC7snumeric33 unique values
0 missing
ATSC7vnumeric33 unique values
0 missing
ATSC8enumeric32 unique values
0 missing
ATSC8inumeric32 unique values
0 missing
ATSC8mnumeric33 unique values
0 missing
ATSC8pnumeric33 unique values
0 missing
ATSC8snumeric33 unique values
0 missing
ATSC8vnumeric33 unique values
0 missing
BACnumeric12 unique values
0 missing
BBInumeric11 unique values
0 missing
BIC0numeric19 unique values
0 missing
BIC1numeric19 unique values
0 missing
BIC2numeric23 unique values
0 missing
BIC3numeric21 unique values
0 missing
BIC4numeric22 unique values
0 missing
BIC5numeric22 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric27 unique values
0 missing
BLTA96numeric23 unique values
0 missing

62 properties

33
Number of instances (rows) of the dataset.
118
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.
117
Number of numeric attributes.
1
Number of nominal attributes.
-0.54
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.58
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
4.47
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.
0.09
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.
5.43
Mean standard deviation of attributes of the numeric type.
0.03
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.
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.62
Minimum kurtosis among attributes of the numeric type.
-3.19
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
3.45
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
-0.24
Third quartile of kurtosis among attributes of the numeric type.
227.02
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.15
Percentage of numeric attributes.
9.17
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.09
Minimum skewness among attributes of the numeric type.
0.85
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.
0.48
Third quartile of skewness among attributes of the numeric type.
1.92
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.81
First quartile of kurtosis among attributes of the numeric type.
2.63
Third quartile of standard deviation of attributes of the numeric type.
78.54
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
3.1
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.
-0.32
Mean kurtosis among attributes of the numeric type.
-0.36
First quartile of skewness among attributes of the numeric type.
17.74
Mean of means among attributes of the numeric type.
0.22
First quartile of standard deviation of attributes of the numeric type.
0.47
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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