Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234

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: CHEMBL4234 (TID: 11488), and it has 177 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)numeric129 unique values
0 missing
molecule_id (row identifier)nominal177 unique values
0 missing
GGI9numeric69 unique values
0 missing
SM08_AEA.bo.numeric116 unique values
0 missing
Eig06_EAnumeric95 unique values
0 missing
Eig12_EAnumeric90 unique values
0 missing
Eig12_EA.ed.numeric98 unique values
0 missing
SM06_AEA.dm.numeric90 unique values
0 missing
SM07_AEA.ri.numeric98 unique values
0 missing
SM14_AEA.bo.numeric95 unique values
0 missing
piPC04numeric105 unique values
0 missing
SM04_AEA.bo.numeric105 unique values
0 missing
X4numeric107 unique values
0 missing
Eig06_AEA.ed.numeric95 unique values
0 missing
piPC03numeric94 unique values
0 missing
Eig12_AEA.bo.numeric111 unique values
0 missing
Eig01_AEA.dm.numeric71 unique values
0 missing
SpDiam_AEA.dm.numeric71 unique values
0 missing
SpMax_AEA.dm.numeric71 unique values
0 missing
SM05_AEA.bo.numeric106 unique values
0 missing
SM06_AEA.bo.numeric111 unique values
0 missing
SM07_AEA.bo.numeric115 unique values
0 missing
MAXDPnumeric167 unique values
0 missing
PW2numeric57 unique values
0 missing
Eig12_EA.ri.numeric134 unique values
0 missing
Eig06_AEA.ri.numeric129 unique values
0 missing
GMTInumeric107 unique values
0 missing
Eig08_EAnumeric86 unique values
0 missing
SM02_AEA.dm.numeric86 unique values
0 missing
Eig09_AEA.ri.numeric111 unique values
0 missing
Eig09_EA.ri.numeric113 unique values
0 missing
Eig13_AEA.bo.numeric94 unique values
0 missing
Eig13_EA.ri.numeric148 unique values
0 missing
Eig12_EA.bo.numeric107 unique values
0 missing
SM03_AEA.bo.numeric97 unique values
0 missing
Eig08_AEA.ri.numeric120 unique values
0 missing
Eig09_EA.bo.numeric97 unique values
0 missing
SM04_EA.bo.numeric107 unique values
0 missing
Eig08_EA.bo.numeric93 unique values
0 missing
X4solnumeric127 unique values
0 missing
Eig08_AEA.bo.numeric94 unique values
0 missing
CSInumeric102 unique values
0 missing
ATS7mnumeric164 unique values
0 missing
Eig07_AEA.ed.numeric94 unique values
0 missing
Eig06_EA.ed.numeric98 unique values
0 missing
SM15_AEA.dm.numeric98 unique values
0 missing
Eig04_AEA.dm.numeric123 unique values
0 missing
Eig12_AEA.ri.numeric141 unique values
0 missing
Eig05_AEA.bo.numeric110 unique values
0 missing
Eig13_AEA.ed.numeric86 unique values
0 missing
Eig08_EA.ri.numeric113 unique values
0 missing
GGI3numeric47 unique values
0 missing
Eig03_EA.bo.numeric115 unique values
0 missing
SM13_AEA.ri.numeric115 unique values
0 missing
Eig05_AEA.ed.numeric93 unique values
0 missing
piPC02numeric66 unique values
0 missing
SM02_EA.bo.numeric66 unique values
0 missing
ATS6mnumeric168 unique values
0 missing
Eig09_EAnumeric75 unique values
0 missing
SM03_AEA.dm.numeric75 unique values
0 missing
CENTnumeric104 unique values
0 missing
Eig14_AEA.bo.numeric100 unique values
0 missing
Eig07_EA.ed.numeric99 unique values
0 missing
SM02_AEA.ri.numeric99 unique values
0 missing
Eig14_AEA.ri.numeric132 unique values
0 missing

62 properties

177
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.
0.37
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
1.31
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.
-0.43
Mean skewness among attributes of the numeric type.
3.24
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
98.35
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.
-0.62
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-0.25
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.64
Second quartile (Median) of standard deviation of attributes of the numeric type.
14.76
Maximum kurtosis among attributes of the numeric type.
-0.44
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
6587.29
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.
2.18
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.
5.03
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.23
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.
3.16
Maximum skewness among attributes of the numeric type.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.02
Third quartile of skewness among attributes of the numeric type.
5405.69
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.62
First quartile of kurtosis among attributes of the numeric type.
0.75
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.
0.95
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.93
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.
126.37
Mean of means among attributes of the numeric type.
-1.18
First quartile of skewness among attributes of the numeric type.
0.07
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.39
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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