Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5570

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5570

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: CHEMBL5570 (TID: 101021), and it has 81 rows and 61 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.

63 features

pXC50 (target)numeric70 unique values
0 missing
molecule_id (row identifier)nominal81 unique values
0 missing
SpMin1_Bh.p.numeric35 unique values
0 missing
SpMin2_Bh.m.numeric34 unique values
0 missing
SpMin1_Bh.e.numeric33 unique values
0 missing
CATS2D_03_LLnumeric13 unique values
0 missing
NssCH2numeric13 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
SpMin1_Bh.m.numeric35 unique values
0 missing
CATS2D_02_LLnumeric14 unique values
0 missing
CATS2D_08_ALnumeric15 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
JGI1numeric50 unique values
0 missing
SpDiam_AEA.ed.numeric31 unique values
0 missing
MATS3mnumeric65 unique values
0 missing
SdssCnumeric78 unique values
0 missing
MATS2snumeric69 unique values
0 missing
GATS2mnumeric65 unique values
0 missing
ATS8pnumeric75 unique values
0 missing
MATS3pnumeric65 unique values
0 missing
X5vnumeric79 unique values
0 missing
SpMin1_Bh.i.numeric28 unique values
0 missing
CATS2D_01_LLnumeric13 unique values
0 missing
ATS8enumeric79 unique values
0 missing
ATS8inumeric74 unique values
0 missing
ATSC8vnumeric81 unique values
0 missing
SssCH2numeric73 unique values
0 missing
ATSC8pnumeric81 unique values
0 missing
MATS3enumeric72 unique values
0 missing
NssNHnumeric4 unique values
0 missing
SssNHnumeric76 unique values
0 missing
ATSC6vnumeric81 unique values
0 missing
SpMin1_Bh.v.numeric40 unique values
0 missing
MATS6inumeric69 unique values
0 missing
C.002numeric8 unique values
0 missing
CATS2D_02_DLnumeric8 unique values
0 missing
CATS2D_04_DLnumeric8 unique values
0 missing
StsCnumeric21 unique values
0 missing
SpMAD_AEA.dm.numeric56 unique values
0 missing
SM13_EA.ed.numeric57 unique values
0 missing
SM14_EA.ed.numeric63 unique values
0 missing
C.043numeric2 unique values
0 missing
N.074numeric3 unique values
0 missing
nArCNnumeric2 unique values
0 missing
nCspnumeric3 unique values
0 missing
nTBnumeric3 unique values
0 missing
NtNnumeric3 unique values
0 missing
NtsCnumeric3 unique values
0 missing
StNnumeric24 unique values
0 missing
CATS2D_09_ALnumeric15 unique values
0 missing
MATS3vnumeric70 unique values
0 missing
JGI8numeric9 unique values
0 missing
Eig01_AEA.ed.numeric16 unique values
0 missing
Eig01_EAnumeric26 unique values
0 missing
Eig01_EA.ed.numeric21 unique values
0 missing
SM09_AEA.bo.numeric26 unique values
0 missing
SM10_AEA.dm.numeric21 unique values
0 missing
SM15_EA.ed.numeric59 unique values
0 missing
SpDiam_EAnumeric26 unique values
0 missing
SpMax_AEA.ed.numeric16 unique values
0 missing
SpMax_EAnumeric26 unique values
0 missing

62 properties

81
Number of instances (rows) of the dataset.
63
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.
62
Number of numeric attributes.
1
Number of nominal attributes.
0.16
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.78
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
3.26
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.
0.22
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.
1.13
Mean standard deviation of attributes of the numeric type.
0.38
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.
0.51
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-1.68
Minimum kurtosis among attributes of the numeric type.
-0.31
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
5.94
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.64
Third quartile of kurtosis among attributes of the numeric type.
36.58
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
98.41
Percentage of numeric attributes.
6.93
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.14
Minimum skewness among attributes of the numeric type.
1.59
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.
0.83
Third quartile of skewness among attributes of the numeric type.
2.19
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.72
First quartile of kurtosis among attributes of the numeric type.
1.48
Third quartile of standard deviation of attributes of the numeric type.
4.58
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.37
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.
0.16
Mean kurtosis among attributes of the numeric type.
-0.57
First quartile of skewness among attributes of the numeric type.
5.66
Mean of means among attributes of the numeric type.
0.09
First quartile of standard deviation of attributes of the numeric type.
0.29
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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