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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251

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: CHEMBL5251 (TID: 100097), and it has 894 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)numeric147 unique values
0 missing
SpMin8_Bh.p.numeric479 unique values
0 missing
Chi0_AEA.ed.numeric621 unique values
0 missing
SM09_AEA.dm.numeric546 unique values
0 missing
Eig15_EAnumeric546 unique values
0 missing
CIDnumeric468 unique values
0 missing
Eig07_AEA.ri.numeric620 unique values
0 missing
SpMin8_Bh.v.numeric462 unique values
0 missing
Xunumeric792 unique values
0 missing
Senumeric769 unique values
0 missing
Eig14_AEA.bo.numeric561 unique values
0 missing
SpMin7_Bh.p.numeric476 unique values
0 missing
TIC1numeric817 unique values
0 missing
ON1numeric273 unique values
0 missing
VARnumeric240 unique values
0 missing
Eig07_EA.ri.numeric619 unique values
0 missing
Chi0_EAnumeric621 unique values
0 missing
Chi0_AEA.ri.numeric621 unique values
0 missing
Chi0_AEA.dm.numeric621 unique values
0 missing
SpMax7_Bh.v.numeric490 unique values
0 missing
SpAD_EAnumeric795 unique values
0 missing
Sinumeric789 unique values
0 missing
ATS5inumeric651 unique values
0 missing
Psi_i_1numeric828 unique values
0 missing
Eig08_AEA.bo.numeric539 unique values
0 missing
ATSC4pnumeric851 unique values
0 missing
Psi_e_0numeric798 unique values
0 missing
ATS2inumeric601 unique values
0 missing
ATS4pnumeric640 unique values
0 missing
X0numeric393 unique values
0 missing
ATSC5pnumeric853 unique values
0 missing
Eig15_EA.bo.numeric622 unique values
0 missing
Chi1_EA.ed.numeric738 unique values
0 missing
ATS3vnumeric593 unique values
0 missing
TIC2numeric810 unique values
0 missing
ATS1vnumeric559 unique values
0 missing
SpMin7_Bh.v.numeric480 unique values
0 missing
Psi_i_0numeric813 unique values
0 missing
Svnumeric795 unique values
0 missing
ATS1inumeric578 unique values
0 missing
TIC5numeric672 unique values
0 missing
SpMin7_Bh.e.numeric466 unique values
0 missing
X1solnumeric708 unique values
0 missing
Eta_betaSnumeric100 unique values
0 missing
TIC4numeric687 unique values
0 missing
TIC3numeric717 unique values
0 missing
MDDDnumeric790 unique values
0 missing
Vxnumeric752 unique values
0 missing
VvdwMGnumeric752 unique values
0 missing
Chi0_EA.dm.numeric778 unique values
0 missing
Eta_alphanumeric563 unique values
0 missing
AMRnumeric843 unique values
0 missing
XMODnumeric843 unique values
0 missing
SpMax8_Bh.m.numeric518 unique values
0 missing
Chi0_EA.ri.numeric839 unique values
0 missing
Chi0_AEA.bo.numeric621 unique values
0 missing
Eig10_AEA.dm.numeric584 unique values
0 missing
X1numeric648 unique values
0 missing
SpMin7_Bh.i.numeric450 unique values
0 missing
Eig15_AEA.bo.numeric566 unique values
0 missing
SpMax7_Bh.i.numeric469 unique values
0 missing
Chi0_EA.ed.numeric765 unique values
0 missing
ATS5enumeric652 unique values
0 missing
molecule_id (row identifier)nominal894 unique values
0 missing
ATS1enumeric568 unique values
0 missing
SM10_AEA.ri.numeric640 unique values
0 missing
Eig15_EA.ed.numeric640 unique values
0 missing
nBTnumeric74 unique values
0 missing
Spnumeric756 unique values
0 missing
Chi1_EA.ri.numeric852 unique values
0 missing
SpMax7_Bh.e.numeric483 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
894
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
-0.09
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.8
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
-0.44
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.4
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.02
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
10.06
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
0.3
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
2.99
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
1.31
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
27.53
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
0.35
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
8.3
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.32
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
40.75
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.08
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
8.55
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
474.78
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
1.58
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
118.93
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
0.97
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
-0.11
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
12.25
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.79
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.61
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
-1.93
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.25
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-CHEMBL5251
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5251
0 runs - estimation_procedure: 50 times Clustering
Define a new task