Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL2304402 (TID: 105565), and it has 88 rows and 60 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.

62 features

pXC50 (target)numeric66 unique values
0 missing
molecule_id (row identifier)nominal88 unique values
0 missing
LOCnumeric43 unique values
0 missing
MATS3pnumeric69 unique values
0 missing
Chi1_EA.ed.numeric60 unique values
0 missing
Eig11_EA.bo.numeric51 unique values
0 missing
Eig12_AEA.bo.numeric48 unique values
0 missing
Eig12_AEA.ri.numeric62 unique values
0 missing
Eig15_EA.bo.numeric46 unique values
0 missing
Vindexnumeric40 unique values
0 missing
Xindexnumeric39 unique values
0 missing
Eig05_AEA.ed.numeric50 unique values
0 missing
Eig05_EA.ed.numeric54 unique values
0 missing
SM14_AEA.dm.numeric54 unique values
0 missing
JGI5numeric9 unique values
0 missing
GNarnumeric26 unique values
0 missing
HNarnumeric34 unique values
0 missing
IVDEnumeric31 unique values
0 missing
X0Anumeric21 unique values
0 missing
SpMax5_Bh.e.numeric59 unique values
0 missing
Eig12_EAnumeric51 unique values
0 missing
Eig12_EA.bo.numeric46 unique values
0 missing
Eig12_EA.ri.numeric61 unique values
0 missing
Eig13_AEA.bo.numeric46 unique values
0 missing
SM06_AEA.dm.numeric51 unique values
0 missing
SpMAD_AEA.ed.numeric39 unique values
0 missing
ZM2Vnumeric62 unique values
0 missing
PDInumeric50 unique values
0 missing
Yindexnumeric54 unique values
0 missing
CIC5numeric70 unique values
0 missing
SIC5numeric55 unique values
0 missing
MATS3vnumeric63 unique values
0 missing
JGTnumeric44 unique values
0 missing
D.Dtr06numeric60 unique values
0 missing
Eig14_AEA.bo.numeric39 unique values
0 missing
Eig14_EA.bo.numeric35 unique values
0 missing
Eig15_AEA.bo.numeric39 unique values
0 missing
Eta_betanumeric42 unique values
0 missing
Eta_betaPnumeric18 unique values
0 missing
Eta_FLnumeric80 unique values
0 missing
NaaCHnumeric12 unique values
0 missing
nABnumeric6 unique values
0 missing
nBMnumeric8 unique values
0 missing
nCarnumeric11 unique values
0 missing
nCsp2numeric14 unique values
0 missing
piPC01numeric30 unique values
0 missing
piPC02numeric35 unique values
0 missing
piPC03numeric46 unique values
0 missing
SaaCHnumeric86 unique values
0 missing
SCBOnumeric30 unique values
0 missing
SM02_AEA.bo.numeric41 unique values
0 missing
SM02_EA.bo.numeric35 unique values
0 missing
SM03_AEA.bo.numeric45 unique values
0 missing
SpAD_EA.bo.numeric61 unique values
0 missing
SpMax4_Bh.e.numeric61 unique values
0 missing
SpMax4_Bh.i.numeric52 unique values
0 missing
SpMax4_Bh.p.numeric62 unique values
0 missing
SpMax4_Bh.v.numeric61 unique values
0 missing
SpMax5_Bh.v.numeric63 unique values
0 missing
SpMin4_Bh.e.numeric62 unique values
0 missing
SpMin4_Bh.i.numeric58 unique values
0 missing
SpMin4_Bh.p.numeric60 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
88
Number of instances (rows) of the dataset.
NumberOfFeatures
62
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
61
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.14
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
-0.42
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
24.62
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.47
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.51
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
-0.45
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.7
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.17
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.47
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
4.14
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
-0.15
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.6
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.19
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
2.57
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
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
595.77
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
-0.09
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
98.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.26
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.05
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
0.56
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.11
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
129.89
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.08
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.64
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304402
0 runs - estimation_procedure: 50 times Clustering
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