Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2721

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2721

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: CHEMBL2721 (TID: 11538), and it has 84 rows and 63 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.

65 features

pXC50 (target)numeric49 unique values
0 missing
molecule_id (row identifier)nominal84 unique values
0 missing
MAXDNnumeric74 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
JGI9numeric15 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric12 unique values
0 missing
CATS2D_05_ALnumeric14 unique values
0 missing
SM03_EA.dm.numeric14 unique values
0 missing
GATS7pnumeric70 unique values
0 missing
SdssCnumeric76 unique values
0 missing
MATS6snumeric71 unique values
0 missing
ATSC3snumeric76 unique values
0 missing
CATS2D_06_ALnumeric14 unique values
0 missing
PW5numeric44 unique values
0 missing
CATS2D_06_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
Eig15_EAnumeric43 unique values
0 missing
Eig15_EA.ri.numeric46 unique values
0 missing
SM09_AEA.dm.numeric43 unique values
0 missing
C.017numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.020numeric2 unique values
0 missing
CATS2D_01_ANnumeric5 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_DNnumeric4 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
GATS1snumeric68 unique values
0 missing
JGI1numeric44 unique values
0 missing
MATS1enumeric55 unique values
0 missing
N.074numeric2 unique values
0 missing
nCconjnumeric4 unique values
0 missing
nCICnumeric6 unique values
0 missing
nCspnumeric2 unique values
0 missing
NdssCnumeric5 unique values
0 missing
nRCNnumeric2 unique values
0 missing
nRCOOHnumeric4 unique values
0 missing
nR.Csnumeric2 unique values
0 missing
nR.Ctnumeric2 unique values
0 missing
nROHnumeric4 unique values
0 missing
NRSnumeric5 unique values
0 missing
NsOHnumeric4 unique values
0 missing
nTBnumeric2 unique values
0 missing
NtNnumeric2 unique values
0 missing
NtsCnumeric2 unique values
0 missing
O.057numeric4 unique values
0 missing
P_VSA_e_5numeric16 unique values
0 missing
P_VSA_m_3numeric25 unique values
0 missing
P_VSA_MR_2numeric24 unique values
0 missing
SM05_EA.dm.numeric18 unique values
0 missing
SM07_EA.dm.numeric18 unique values
0 missing
SM09_EA.dm.numeric20 unique values
0 missing
SM11_EA.dm.numeric20 unique values
0 missing
SM13_EA.dm.numeric20 unique values
0 missing
SM15_EA.dm.numeric21 unique values
0 missing
StNnumeric16 unique values
0 missing
StsCnumeric16 unique values
0 missing
X4vnumeric75 unique values
0 missing
GATS7snumeric75 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
Eig15_EA.bo.numeric45 unique values
0 missing
CATS2D_07_NLnumeric6 unique values
0 missing

62 properties

84
Number of instances (rows) of the dataset.
65
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.
64
Number of numeric attributes.
1
Number of nominal 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.
Second quartile (Median) of entropy among attributes.
0.77
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.41
Second quartile (Median) of kurtosis 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.
0.55
Mean skewness among attributes of the numeric type.
1.05
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
3.82
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.27
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.05
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.8
Second quartile (Median) of standard deviation of attributes of the numeric type.
9.25
Maximum kurtosis among attributes of the numeric type.
-1.6
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
125.03
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.97
Third quartile of kurtosis 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.
98.46
Percentage of numeric attributes.
2.67
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.18
Minimum skewness among attributes of the numeric type.
1.54
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.98
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.69
Third quartile of skewness among attributes of the numeric type.
47.74
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.61
First quartile of kurtosis among attributes of the numeric type.
1.36
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.18
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.69
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.
8.96
Mean of means among attributes of the numeric type.
-0.23
First quartile of skewness among attributes of the numeric type.
0.35
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.42
First quartile of standard deviation of attributes of the numeric type.

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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