Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962

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: CHEMBL1962 (TID: 74), and it has 104 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)numeric86 unique values
0 missing
molecule_id (row identifier)nominal104 unique values
0 missing
GATS7enumeric101 unique values
0 missing
SpMin1_Bh.v.numeric53 unique values
0 missing
SpDiam_AEA.bo.numeric71 unique values
0 missing
D.Dtr10numeric60 unique values
0 missing
ATSC5vnumeric104 unique values
0 missing
GATS7mnumeric95 unique values
0 missing
MPC05numeric54 unique values
0 missing
SpMax3_Bh.i.numeric79 unique values
0 missing
ATSC8vnumeric103 unique values
0 missing
Eig05_AEA.bo.numeric79 unique values
0 missing
JGI3numeric32 unique values
0 missing
Eig05_EAnumeric77 unique values
0 missing
SM13_AEA.bo.numeric77 unique values
0 missing
ATSC8pnumeric103 unique values
0 missing
MPC06numeric67 unique values
0 missing
MPC09numeric70 unique values
0 missing
SpMax8_Bh.v.numeric79 unique values
0 missing
Chi1_EA.ed.numeric81 unique values
0 missing
ATSC7pnumeric103 unique values
0 missing
ATS3pnumeric95 unique values
0 missing
ATSC3pnumeric95 unique values
0 missing
Eig05_AEA.ri.numeric82 unique values
0 missing
Eig11_EAnumeric71 unique values
0 missing
Eig13_AEA.bo.numeric79 unique values
0 missing
Eig13_AEA.ri.numeric82 unique values
0 missing
MSDnumeric84 unique values
0 missing
SM05_AEA.dm.numeric71 unique values
0 missing
SpMaxA_AEA.ed.numeric61 unique values
0 missing
SpMaxA_AEA.ri.numeric62 unique values
0 missing
SpMaxA_EAnumeric53 unique values
0 missing
X5numeric84 unique values
0 missing
CSInumeric83 unique values
0 missing
RDCHInumeric85 unique values
0 missing
SpMax3_Bh.e.numeric83 unique values
0 missing
Eig11_AEA.ri.numeric74 unique values
0 missing
Eig11_EA.ri.numeric76 unique values
0 missing
SpMin1_Bh.s.numeric60 unique values
0 missing
SpMin8_Bh.i.numeric66 unique values
0 missing
Eig10_EAnumeric68 unique values
0 missing
Eig14_EA.bo.numeric84 unique values
0 missing
SM04_AEA.dm.numeric68 unique values
0 missing
X1MulPernumeric98 unique values
0 missing
X1Pernumeric99 unique values
0 missing
ATS8pnumeric103 unique values
0 missing
X5solnumeric85 unique values
0 missing
ATS6pnumeric95 unique values
0 missing
ATS7vnumeric99 unique values
0 missing
SpMax3_Bh.p.numeric79 unique values
0 missing
ATS2pnumeric91 unique values
0 missing
GATS6pnumeric91 unique values
0 missing
ATS6vnumeric99 unique values
0 missing
MCDnumeric61 unique values
0 missing
SpMin1_Bh.p.numeric45 unique values
0 missing
Eig11_EA.bo.numeric68 unique values
0 missing
MPC07numeric69 unique values
0 missing
MPC08numeric68 unique values
0 missing
MPC10numeric73 unique values
0 missing
SpAD_EA.bo.numeric92 unique values
0 missing
Chi1_EA.ri.numeric99 unique values
0 missing
Eig11_EA.ed.numeric78 unique values
0 missing
Eig12_AEA.ri.numeric79 unique values
0 missing
Eig12_EAnumeric72 unique values
0 missing
Eig12_EA.bo.numeric87 unique values
0 missing
Eig12_EA.ed.numeric72 unique values
0 missing
Eig12_EA.ri.numeric82 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
104
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.
MeanKurtosisOfNumericAtts
8.95
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
14.43
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.61
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.31
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.18
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
3.86
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.64
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.64
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.43
Second quartile (Median) of means 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.
MeanStdDevOfNumericAtts
8.76
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.33
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.28
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.65
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
46.56
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.25
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
598.24
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
13.52
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
5.24
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.68
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
3.99
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.91
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
411.92
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.27
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.44
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
0.81
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1962
0 runs - estimation_procedure: 50 times Clustering
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