Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129

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: CHEMBL2129 (TID: 10959), and it has 90 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)numeric59 unique values
0 missing
molecule_id (row identifier)nominal90 unique values
0 missing
SdssCnumeric81 unique values
0 missing
Chi1_EA.dm.numeric58 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
Eig08_AEA.dm.numeric67 unique values
0 missing
HVcpxnumeric60 unique values
0 missing
P_VSA_p_2numeric21 unique values
0 missing
Eig07_AEA.dm.numeric60 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
DECCnumeric56 unique values
0 missing
Eig04_EAnumeric47 unique values
0 missing
SM12_AEA.bo.numeric47 unique values
0 missing
TPSA.Tot.numeric23 unique values
0 missing
X4vnumeric81 unique values
0 missing
AECCnumeric58 unique values
0 missing
IDEnumeric56 unique values
0 missing
Eig07_AEA.ed.numeric46 unique values
0 missing
CATS2D_06_DLnumeric8 unique values
0 missing
Eig01_AEA.dm.numeric21 unique values
0 missing
nRSRnumeric3 unique values
0 missing
NssSnumeric3 unique values
0 missing
SM04_EA.dm.numeric26 unique values
0 missing
SpDiam_AEA.dm.numeric21 unique values
0 missing
SpDiam_EA.dm.numeric13 unique values
0 missing
SpMax_AEA.dm.numeric21 unique values
0 missing
SssSnumeric44 unique values
0 missing
SpMax2_Bh.v.numeric43 unique values
0 missing
SAdonnumeric7 unique values
0 missing
Eig03_AEA.dm.numeric42 unique values
0 missing
NNRSnumeric3 unique values
0 missing
Rbridnumeric2 unique values
0 missing
RCInumeric4 unique values
0 missing
RFDnumeric4 unique values
0 missing
Eig09_AEA.dm.numeric61 unique values
0 missing
ZM2Madnumeric78 unique values
0 missing
ICRnumeric55 unique values
0 missing
TPSA.NO.numeric21 unique values
0 missing
X3solnumeric64 unique values
0 missing
Eig08_AEA.ed.numeric45 unique values
0 missing
X3vnumeric80 unique values
0 missing
SpMax2_Bh.e.numeric43 unique values
0 missing
Vindexnumeric43 unique values
0 missing
Xindexnumeric43 unique values
0 missing
Yindexnumeric56 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
Eig03_EA.dm.numeric13 unique values
0 missing
SM02_EA.dm.numeric26 unique values
0 missing
Eig01_EA.dm.numeric12 unique values
0 missing
SM06_EA.dm.numeric23 unique values
0 missing
SM08_EA.dm.numeric22 unique values
0 missing
SM10_EA.dm.numeric20 unique values
0 missing
SM12_EA.dm.numeric18 unique values
0 missing
SM13_EA.dm.numeric15 unique values
0 missing
SM14_EA.dm.numeric18 unique values
0 missing
SM15_EA.dm.numeric15 unique values
0 missing
SpMax_EA.dm.numeric12 unique values
0 missing
MATS4inumeric67 unique values
0 missing
P_VSA_LogP_4numeric15 unique values
0 missing
LLS_01numeric5 unique values
0 missing
SpMax2_Bh.i.numeric42 unique values
0 missing
SsOHnumeric70 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
90
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
1.96
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
1.46
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
14.78
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.96
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
0.31
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
-0.03
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.69
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.46
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.82
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
3.7
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
-0.63
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.72
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.79
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
10.98
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.77
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
227.59
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
3.13
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
9.22
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.84
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
2.17
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.12
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
42.52
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.77
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.56
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-CHEMBL2129
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2129
0 runs - estimation_procedure: 50 times Clustering
Define a new task