Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075195

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075195

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: CHEMBL1075195 (TID: 103140), and it has 73 rows and 130 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.

132 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal73 unique values
0 missing
AACnumeric68 unique values
0 missing
AECCnumeric73 unique values
0 missing
ALOGPnumeric73 unique values
0 missing
ALOGP2numeric73 unique values
0 missing
AMRnumeric73 unique values
0 missing
AMWnumeric69 unique values
0 missing
ARRnumeric61 unique values
0 missing
ATS1enumeric69 unique values
0 missing
ATS1inumeric69 unique values
0 missing
ATS1mnumeric70 unique values
0 missing
ATS1pnumeric68 unique values
0 missing
ATS1snumeric68 unique values
0 missing
ATS1vnumeric67 unique values
0 missing
ATS2enumeric69 unique values
0 missing
ATS2inumeric71 unique values
0 missing
ATS2mnumeric71 unique values
0 missing
ATS2pnumeric70 unique values
0 missing
ATS2snumeric73 unique values
0 missing
ATS2vnumeric72 unique values
0 missing
ATS3enumeric73 unique values
0 missing
ATS3inumeric70 unique values
0 missing
ATS3mnumeric70 unique values
0 missing
ATS3pnumeric70 unique values
0 missing
ATS3snumeric67 unique values
0 missing
ATS3vnumeric70 unique values
0 missing
ATS4enumeric71 unique values
0 missing
ATS4inumeric73 unique values
0 missing
ATS4mnumeric70 unique values
0 missing
ATS4pnumeric69 unique values
0 missing
ATS4snumeric72 unique values
0 missing
ATS4vnumeric72 unique values
0 missing
ATS5enumeric71 unique values
0 missing
ATS5inumeric72 unique values
0 missing
ATS5mnumeric71 unique values
0 missing
ATS5pnumeric72 unique values
0 missing
ATS5snumeric72 unique values
0 missing
ATS5vnumeric72 unique values
0 missing
ATS6enumeric69 unique values
0 missing
ATS6inumeric71 unique values
0 missing
ATS6mnumeric70 unique values
0 missing
ATS6pnumeric72 unique values
0 missing
ATS6snumeric72 unique values
0 missing
ATS6vnumeric71 unique values
0 missing
ATS7enumeric72 unique values
0 missing
ATS7inumeric72 unique values
0 missing
ATS7mnumeric72 unique values
0 missing
ATS7pnumeric72 unique values
0 missing
ATS7snumeric71 unique values
0 missing
ATS7vnumeric72 unique values
0 missing
ATS8enumeric70 unique values
0 missing
ATS8inumeric72 unique values
0 missing
ATS8mnumeric72 unique values
0 missing
ATS8pnumeric72 unique values
0 missing
ATS8snumeric73 unique values
0 missing
ATS8vnumeric71 unique values
0 missing
ATSC1enumeric65 unique values
0 missing
ATSC1inumeric69 unique values
0 missing
ATSC1mnumeric72 unique values
0 missing
ATSC1pnumeric72 unique values
0 missing
ATSC1snumeric73 unique values
0 missing
ATSC1vnumeric72 unique values
0 missing
ATSC2enumeric66 unique values
0 missing
ATSC2inumeric69 unique values
0 missing
ATSC2mnumeric72 unique values
0 missing
ATSC2pnumeric72 unique values
0 missing
ATSC2snumeric73 unique values
0 missing
ATSC2vnumeric73 unique values
0 missing
ATSC3enumeric71 unique values
0 missing
ATSC3inumeric72 unique values
0 missing
ATSC3mnumeric73 unique values
0 missing
ATSC3pnumeric72 unique values
0 missing
ATSC3snumeric73 unique values
0 missing
ATSC3vnumeric72 unique values
0 missing
ATSC4enumeric68 unique values
0 missing
ATSC4inumeric71 unique values
0 missing
ATSC4mnumeric73 unique values
0 missing
ATSC4pnumeric73 unique values
0 missing
ATSC4snumeric73 unique values
0 missing
ATSC4vnumeric73 unique values
0 missing
ATSC5enumeric72 unique values
0 missing
ATSC5inumeric72 unique values
0 missing
ATSC5mnumeric73 unique values
0 missing
ATSC5pnumeric73 unique values
0 missing
ATSC5snumeric73 unique values
0 missing
ATSC5vnumeric73 unique values
0 missing
ATSC6enumeric72 unique values
0 missing
ATSC6inumeric71 unique values
0 missing
ATSC6mnumeric73 unique values
0 missing
ATSC6pnumeric73 unique values
0 missing
ATSC6snumeric73 unique values
0 missing
ATSC6vnumeric73 unique values
0 missing
ATSC7enumeric71 unique values
0 missing
ATSC7inumeric72 unique values
0 missing
ATSC7mnumeric73 unique values
0 missing
ATSC7pnumeric72 unique values
0 missing
ATSC7snumeric73 unique values
0 missing
ATSC7vnumeric73 unique values
0 missing
ATSC8enumeric72 unique values
0 missing
ATSC8inumeric70 unique values
0 missing
ATSC8mnumeric73 unique values
0 missing
ATSC8pnumeric73 unique values
0 missing
ATSC8snumeric73 unique values
0 missing
ATSC8vnumeric73 unique values
0 missing
BACnumeric33 unique values
0 missing
BBInumeric35 unique values
0 missing
BIC0numeric48 unique values
0 missing
BIC1numeric59 unique values
0 missing
BIC2numeric62 unique values
0 missing
BIC3numeric56 unique values
0 missing
BIC4numeric54 unique values
0 missing
BIC5numeric54 unique values
0 missing
BIDnumeric43 unique values
0 missing
BLInumeric61 unique values
0 missing
BLTA96numeric67 unique values
0 missing
BLTD48numeric64 unique values
0 missing
BLTF96numeric64 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric62 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric5 unique values
0 missing
C.006numeric9 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.013numeric3 unique values
0 missing
C.015numeric2 unique values
0 missing

62 properties

73
Number of instances (rows) of the dataset.
132
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.
131
Number of numeric attributes.
1
Number of nominal attributes.
3.97
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.
0.42
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.08
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.36
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-4.03
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
73
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.83
Third quartile of kurtosis among attributes of the numeric type.
122.77
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.24
Percentage of numeric attributes.
10.53
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.15
Minimum skewness among attributes of the numeric type.
0.76
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.
0.03
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.9
Third quartile of skewness among attributes of the numeric type.
8.54
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.48
First quartile of kurtosis among attributes of the numeric type.
3.22
Third quartile of standard deviation of attributes of the numeric type.
47.29
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.43
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.87
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.
10.68
Mean of means among attributes of the numeric type.
0.02
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.25
First quartile of standard deviation of attributes of the numeric type.
0.43
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.
-0.04
Second quartile (Median) of kurtosis among attributes of the numeric type.
1.81
Number of attributes divided by the number of instances.
0.73
Mean skewness among attributes of the numeric type.
4.18
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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