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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL2742 (TID: 11926), and it has 756 rows and 69 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.

71 features

pXC50 (target)numeric86 unique values
0 missing
SMTIVnumeric726 unique values
0 missing
CATS2D_06_DLnumeric15 unique values
0 missing
SpMin7_Bh.v.numeric429 unique values
0 missing
Eig10_AEA.dm.numeric506 unique values
0 missing
SpMax8_Bh.v.numeric426 unique values
0 missing
Eta_Fnumeric741 unique values
0 missing
Eig10_AEA.ed.numeric492 unique values
0 missing
SpMax7_Bh.p.numeric424 unique values
0 missing
Spnumeric646 unique values
0 missing
Eig07_EA.ri.numeric524 unique values
0 missing
Eig07_AEA.ed.numeric546 unique values
0 missing
SpMin8_Bh.v.numeric409 unique values
0 missing
SpMin7_Bh.m.numeric414 unique values
0 missing
ATS3mnumeric521 unique values
0 missing
Eig07_AEA.ri.numeric531 unique values
0 missing
SpMax7_Bh.e.numeric433 unique values
0 missing
X0vnumeric686 unique values
0 missing
SpMax8_Bh.i.numeric427 unique values
0 missing
SpAD_AEA.ed.numeric683 unique values
0 missing
X0numeric356 unique values
0 missing
Eig15_AEA.dm.numeric545 unique values
0 missing
Eig08_AEA.bo.numeric478 unique values
0 missing
SM02_AEA.bo.numeric349 unique values
0 missing
X3numeric650 unique values
0 missing
S1Knumeric600 unique values
0 missing
VARnumeric216 unique values
0 missing
SpMax1_Bh.p.numeric256 unique values
0 missing
SpMax7_Bh.v.numeric430 unique values
0 missing
ATS1pnumeric491 unique values
0 missing
Eta_FLnumeric677 unique values
0 missing
SpMin7_Bh.s.numeric339 unique values
0 missing
SpMax8_Bh.p.numeric415 unique values
0 missing
SpMin7_Bh.e.numeric414 unique values
0 missing
MDDDnumeric667 unique values
0 missing
Eig05_EA.ri.numeric537 unique values
0 missing
ZM2Madnumeric735 unique values
0 missing
Eig07_EA.bo.numeric505 unique values
0 missing
SpMax7_Bh.i.numeric425 unique values
0 missing
X1vnumeric709 unique values
0 missing
AMRnumeric725 unique values
0 missing
Eig08_EA.ri.numeric516 unique values
0 missing
ZM1Madnumeric719 unique values
0 missing
SM04_AEA.ri.numeric565 unique values
0 missing
Eig09_EA.ed.numeric565 unique values
0 missing
Eig07_AEA.bo.numeric492 unique values
0 missing
SM03_AEA.dm.numeric451 unique values
0 missing
Eig09_EAnumeric451 unique values
0 missing
X0solnumeric464 unique values
0 missing
Eig08_AEA.dm.numeric512 unique values
0 missing
Eig09_AEA.ri.numeric514 unique values
0 missing
Eig09_AEA.ed.numeric513 unique values
0 missing
Chi1_EA.dm.numeric655 unique values
0 missing
Chi0_EA.dm.numeric650 unique values
0 missing
SM02_AEA.ri.numeric599 unique values
0 missing
SpMax8_Bh.e.numeric425 unique values
0 missing
X5solnumeric649 unique values
0 missing
SpMax7_Bh.m.numeric464 unique values
0 missing
ATSC5mnumeric743 unique values
0 missing
Vxnumeric647 unique values
0 missing
VvdwMGnumeric647 unique values
0 missing
Eig09_AEA.bo.numeric476 unique values
0 missing
ATSC5pnumeric722 unique values
0 missing
molecule_id (row identifier)nominal756 unique values
0 missing
Eig07_EA.ed.numeric599 unique values
0 missing
SpMax8_Bh.m.numeric450 unique values
0 missing
TIC0numeric651 unique values
0 missing
IACnumeric651 unique values
0 missing
X3vnumeric691 unique values
0 missing
SM15_AEA.bo.numeric465 unique values
0 missing
Eig07_EAnumeric465 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
756
Number of instances (rows) of the dataset.
NumberOfFeatures
71
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
70
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.59
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.41
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.31
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.48
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.
Quartile1SkewnessOfNumericAtts
-1.16
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.32
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
1.15
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.53
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
-0.31
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.62
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
3.05
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
18.76
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.51
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.77
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.5
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
290.45
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.09
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
8.17
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
18475.67
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
2.06
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
12834.12
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
1.89
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
-0.28
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
190.75
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.7
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.04
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.77
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2742
0 runs - estimation_procedure: 50 times Clustering
Define a new task

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