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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5327

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5327

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: CHEMBL5327 (TID: 20036), and it has 23 rows and 117 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.

119 features

pXC50 (target)numeric23 unique values
0 missing
molecule_id (row identifier)nominal23 unique values
0 missing
JGI6numeric8 unique values
0 missing
RBFnumeric15 unique values
0 missing
MATS7mnumeric21 unique values
0 missing
GATS6snumeric23 unique values
0 missing
Eta_sh_pnumeric20 unique values
0 missing
MATS7enumeric22 unique values
0 missing
AACnumeric20 unique values
0 missing
AECCnumeric17 unique values
0 missing
ALOGPnumeric21 unique values
0 missing
ALOGP2numeric21 unique values
0 missing
AMRnumeric21 unique values
0 missing
AMWnumeric21 unique values
0 missing
ARRnumeric15 unique values
0 missing
ATS1enumeric21 unique values
0 missing
ATS1inumeric19 unique values
0 missing
ATS1mnumeric19 unique values
0 missing
ATS1pnumeric21 unique values
0 missing
ATS1snumeric21 unique values
0 missing
ATS1vnumeric21 unique values
0 missing
ATS2enumeric21 unique values
0 missing
ATS2inumeric20 unique values
0 missing
ATS2mnumeric21 unique values
0 missing
ATS2pnumeric21 unique values
0 missing
ATS2snumeric23 unique values
0 missing
ATS2vnumeric21 unique values
0 missing
ATS3enumeric22 unique values
0 missing
ATS3inumeric18 unique values
0 missing
ATS3mnumeric22 unique values
0 missing
ATS3pnumeric20 unique values
0 missing
ATS3snumeric22 unique values
0 missing
ATS3vnumeric21 unique values
0 missing
ATS4enumeric23 unique values
0 missing
ATS4inumeric20 unique values
0 missing
ATS4mnumeric22 unique values
0 missing
ATS4pnumeric22 unique values
0 missing
ATS4snumeric22 unique values
0 missing
ATS4vnumeric23 unique values
0 missing
ATS5enumeric22 unique values
0 missing
ATS5inumeric22 unique values
0 missing
ATS5mnumeric22 unique values
0 missing
ATS5pnumeric22 unique values
0 missing
ATS5snumeric23 unique values
0 missing
ATS5vnumeric23 unique values
0 missing
ATS6enumeric23 unique values
0 missing
ATS6inumeric20 unique values
0 missing
ATS6mnumeric23 unique values
0 missing
ATS6pnumeric20 unique values
0 missing
ATS6snumeric23 unique values
0 missing
ATS6vnumeric22 unique values
0 missing
ATS7enumeric21 unique values
0 missing
ATS7inumeric21 unique values
0 missing
ATS7mnumeric21 unique values
0 missing
ATS7pnumeric22 unique values
0 missing
ATS7snumeric23 unique values
0 missing
ATS7vnumeric22 unique values
0 missing
ATS8enumeric21 unique values
0 missing
ATS8inumeric20 unique values
0 missing
ATS8mnumeric22 unique values
0 missing
ATS8pnumeric22 unique values
0 missing
ATS8snumeric22 unique values
0 missing
ATS8vnumeric22 unique values
0 missing
ATSC1enumeric20 unique values
0 missing
ATSC1inumeric20 unique values
0 missing
ATSC1mnumeric21 unique values
0 missing
ATSC1pnumeric20 unique values
0 missing
ATSC1snumeric22 unique values
0 missing
ATSC1vnumeric21 unique values
0 missing
ATSC2enumeric21 unique values
0 missing
ATSC2inumeric19 unique values
0 missing
ATSC2mnumeric21 unique values
0 missing
ATSC2pnumeric21 unique values
0 missing
ATSC2snumeric23 unique values
0 missing
ATSC2vnumeric21 unique values
0 missing
ATSC3enumeric22 unique values
0 missing
ATSC3inumeric20 unique values
0 missing
ATSC3mnumeric23 unique values
0 missing
ATSC3pnumeric23 unique values
0 missing
ATSC3snumeric23 unique values
0 missing
ATSC3vnumeric23 unique values
0 missing
ATSC4enumeric22 unique values
0 missing
ATSC4inumeric22 unique values
0 missing
ATSC4mnumeric23 unique values
0 missing
ATSC4pnumeric23 unique values
0 missing
ATSC4snumeric23 unique values
0 missing
ATSC4vnumeric22 unique values
0 missing
ATSC5enumeric22 unique values
0 missing
ATSC5inumeric23 unique values
0 missing
ATSC5mnumeric23 unique values
0 missing
ATSC5pnumeric23 unique values
0 missing
ATSC5snumeric23 unique values
0 missing
ATSC5vnumeric23 unique values
0 missing
ATSC6enumeric22 unique values
0 missing
ATSC6inumeric23 unique values
0 missing
ATSC6mnumeric23 unique values
0 missing
ATSC6pnumeric23 unique values
0 missing
ATSC6snumeric23 unique values
0 missing
ATSC6vnumeric23 unique values
0 missing
ATSC7enumeric22 unique values
0 missing
ATSC7inumeric21 unique values
0 missing
ATSC7mnumeric23 unique values
0 missing
ATSC7pnumeric23 unique values
0 missing
ATSC7snumeric23 unique values
0 missing
ATSC7vnumeric23 unique values
0 missing
ATSC8enumeric21 unique values
0 missing
ATSC8inumeric22 unique values
0 missing
ATSC8mnumeric22 unique values
0 missing
ATSC8pnumeric22 unique values
0 missing
ATSC8snumeric22 unique values
0 missing
ATSC8vnumeric22 unique values
0 missing
BACnumeric14 unique values
0 missing
BBInumeric15 unique values
0 missing
BIC0numeric17 unique values
0 missing
BIC1numeric18 unique values
0 missing
BIC2numeric20 unique values
0 missing
BIC3numeric15 unique values
0 missing
BIC4numeric15 unique values
0 missing
BIC5numeric15 unique values
0 missing

62 properties

23
Number of instances (rows) of the dataset.
119
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.
118
Number of numeric attributes.
1
Number of nominal attributes.
3.43
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.
-0.53
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-0.83
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.24
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.1
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
15.86
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
4.8
Third quartile of kurtosis among attributes of the numeric type.
222.08
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.16
Percentage of numeric attributes.
12.72
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.73
Minimum skewness among attributes of the numeric type.
0.84
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
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.25
Third quartile of skewness among attributes of the numeric type.
2.22
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.87
First quartile of kurtosis among attributes of the numeric type.
2.11
Third quartile of standard deviation of attributes of the numeric type.
56.37
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.82
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
3.29
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.
15.83
Mean of means among attributes of the numeric type.
-1.15
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.15
First quartile of standard deviation of attributes of the numeric type.
-0.1
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.
2.92
Second quartile (Median) of kurtosis among attributes of the numeric type.
5.17
Number of attributes divided by the number of instances.
-0.46
Mean skewness among attributes of the numeric type.
4.78
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

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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