Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361

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: CHEMBL1641361 (TID: 103843), and it has 56 rows and 53 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.

55 features

pXC50 (target)numeric18 unique values
0 missing
molecule_id (row identifier)nominal56 unique values
0 missing
ATSC5enumeric29 unique values
0 missing
SsssCHnumeric37 unique values
0 missing
ATSC2snumeric29 unique values
0 missing
ATSC3snumeric29 unique values
0 missing
ATSC7snumeric36 unique values
0 missing
ATSC8snumeric36 unique values
0 missing
C.040numeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ANnumeric4 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
DELSnumeric38 unique values
0 missing
Eig06_EA.dm.numeric2 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
Eig08_EA.dm.numeric2 unique values
0 missing
Eig09_EA.dm.numeric2 unique values
0 missing
Eig10_EA.dm.numeric2 unique values
0 missing
Eig11_EA.dm.numeric2 unique values
0 missing
Eig12_EA.dm.numeric2 unique values
0 missing
Eig13_EA.dm.numeric2 unique values
0 missing
Eig14_EA.dm.numeric2 unique values
0 missing
Eig15_EA.dm.numeric2 unique values
0 missing
GATS6enumeric17 unique values
0 missing
GATS6mnumeric17 unique values
0 missing
GATS6snumeric14 unique values
0 missing
GATS7enumeric24 unique values
0 missing
GATS7mnumeric16 unique values
0 missing
H.051numeric2 unique values
0 missing
MATS2snumeric10 unique values
0 missing
MAXDNnumeric22 unique values
0 missing
NdOnumeric2 unique values
0 missing
NdssCnumeric2 unique values
0 missing
nHAccnumeric4 unique values
0 missing
nHetnumeric4 unique values
0 missing
nOnumeric2 unique values
0 missing
nRCOOHnumeric2 unique values
0 missing
nROHnumeric2 unique values
0 missing
NsOHnumeric2 unique values
0 missing
O.numeric12 unique values
0 missing

62 properties

56
Number of instances (rows) of the dataset.
55
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.
54
Number of numeric attributes.
1
Number of nominal attributes.
0
Percentage of binary attributes.
0.5
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.93
Minimum kurtosis among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
3.23
Maximum kurtosis among attributes of the numeric type.
-39.61
Minimum of means among attributes of the numeric type.
0
Percentage of missing values.
-1.44
Third quartile of kurtosis among attributes of the numeric type.
2224.28
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
98.18
Percentage of numeric attributes.
30.84
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.
1.82
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.
-1.49
Minimum skewness among attributes of the numeric type.
First quartile of entropy among attributes.
-0.37
Third quartile of skewness among attributes of the numeric type.
0.71
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
-1.93
First quartile of kurtosis among attributes of the numeric type.
0.74
Third quartile of standard deviation of attributes of the numeric type.
61.22
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
2.01
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.
-1.64
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
-0.38
First quartile of skewness among attributes of the numeric type.
121.17
Mean of means among attributes of the numeric type.
0.02
First quartile of standard deviation of attributes of the numeric type.
0.62
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.
-1.93
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.98
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
5.59
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.
-0.31
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.
3.36
Mean standard deviation of attributes of the numeric type.
-0.37
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

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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