Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973

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: CHEMBL5973 (TID: 101402), and it has 97 rows and 65 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.

67 features

pXC50 (target)numeric84 unique values
0 missing
molecule_id (row identifier)nominal97 unique values
0 missing
SM03_EA.bo.numeric44 unique values
0 missing
SpMax2_Bh.m.numeric92 unique values
0 missing
SM05_EA.bo.numeric69 unique values
0 missing
SM15_EAnumeric75 unique values
0 missing
SM09_EA.ed.numeric77 unique values
0 missing
SM10_EA.ed.numeric81 unique values
0 missing
SM11_EAnumeric76 unique values
0 missing
SM11_EA.ed.numeric77 unique values
0 missing
SM12_EAnumeric79 unique values
0 missing
SM12_EA.ed.numeric80 unique values
0 missing
SM13_AEA.ed.numeric80 unique values
0 missing
SM13_EAnumeric74 unique values
0 missing
SM13_EA.ed.numeric76 unique values
0 missing
SM14_AEA.ed.numeric80 unique values
0 missing
SM14_EAnumeric82 unique values
0 missing
SM14_EA.ed.numeric81 unique values
0 missing
SM15_AEA.ed.numeric80 unique values
0 missing
SM15_EA.ed.numeric77 unique values
0 missing
SM06_EA.bo.numeric80 unique values
0 missing
SM05_EAnumeric54 unique values
0 missing
SM08_AEA.bo.numeric78 unique values
0 missing
SM06_AEA.bo.numeric80 unique values
0 missing
SM07_AEA.bo.numeric81 unique values
0 missing
SM07_EAnumeric69 unique values
0 missing
ZM1Madnumeric90 unique values
0 missing
X2vnumeric96 unique values
0 missing
SM07_EA.ed.numeric75 unique values
0 missing
SM08_EA.ed.numeric81 unique values
0 missing
SM10_EAnumeric81 unique values
0 missing
SpDiam_EA.ed.numeric81 unique values
0 missing
MATS2vnumeric81 unique values
0 missing
nHetnumeric13 unique values
0 missing
SM08_EA.bo.numeric78 unique values
0 missing
SM11_AEA.ed.numeric80 unique values
0 missing
SM12_AEA.ed.numeric78 unique values
0 missing
SM07_EA.bo.numeric70 unique values
0 missing
X3vnumeric92 unique values
0 missing
SM09_EA.bo.numeric74 unique values
0 missing
SM10_EA.bo.numeric82 unique values
0 missing
Eig02_EA.bo.numeric81 unique values
0 missing
SM12_AEA.ri.numeric81 unique values
0 missing
SM08_EAnumeric81 unique values
0 missing
SpDiam_AEA.ri.numeric81 unique values
0 missing
SM09_EAnumeric73 unique values
0 missing
Eig02_AEA.ri.numeric88 unique values
0 missing
Eig01_EAnumeric67 unique values
0 missing
SM09_AEA.bo.numeric67 unique values
0 missing
SM10_AEA.ed.numeric79 unique values
0 missing
SpMax_EAnumeric67 unique values
0 missing
ATSC6snumeric95 unique values
0 missing
ATSC2snumeric96 unique values
0 missing
SddssSnumeric45 unique values
0 missing
ATS1mnumeric85 unique values
0 missing
SM06_EA.ed.numeric80 unique values
0 missing
SM05_EA.ed.numeric73 unique values
0 missing
SM07_AEA.ed.numeric81 unique values
0 missing
Eig01_AEA.ed.numeric70 unique values
0 missing
Eig01_EA.ed.numeric75 unique values
0 missing
SM10_AEA.dm.numeric75 unique values
0 missing
SpMax_AEA.ed.numeric70 unique values
0 missing
SpMax_EA.ed.numeric75 unique values
0 missing
SM04_EA.ed.numeric80 unique values
0 missing
SM08_AEA.ed.numeric79 unique values
0 missing
SM09_AEA.ed.numeric78 unique values
0 missing
SM15_EA.bo.numeric74 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
97
Number of instances (rows) of the dataset.
NumberOfFeatures
67
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.69
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
3.88
Second quartile (Median) of kurtosis among attributes of the numeric type.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MeanSkewnessOfNumericAtts
-1.75
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
11.6
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.55
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-1.9
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.31
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
2
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
11.18
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.2
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
124.06
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
8.49
Third quartile of kurtosis among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
19.33
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.21
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.63
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.14
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-1.46
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
61
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.6
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.13
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
5.84
First quartile of means among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanKurtosisOfNumericAtts
4.7
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
15.59
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-2.73
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.07
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
1.13
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5973
0 runs - estimation_procedure: 50 times Clustering
Define a new task