Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047

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: CHEMBL2047 (TID: 11180), and it has 514 rows and 66 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.

68 features

pXC50 (target)numeric355 unique values
0 missing
molecule_id (row identifier)nominal514 unique values
0 missing
JGI6numeric24 unique values
0 missing
SpMAD_EA.ed.numeric324 unique values
0 missing
JGI2numeric69 unique values
0 missing
Eig09_AEA.bo.numeric233 unique values
0 missing
Eig14_AEA.dm.numeric229 unique values
0 missing
JGTnumeric208 unique values
0 missing
nNnumeric7 unique values
0 missing
Eta_sh_xnumeric64 unique values
0 missing
PW2numeric70 unique values
0 missing
IVDEnumeric192 unique values
0 missing
SpMAD_AEA.ed.numeric166 unique values
0 missing
Eig12_AEA.bo.numeric252 unique values
0 missing
SpMAD_AEA.ri.numeric138 unique values
0 missing
X1Anumeric50 unique values
0 missing
SpMAD_EA.ri.numeric138 unique values
0 missing
X5Anumeric31 unique values
0 missing
Eig02_AEA.ed.numeric181 unique values
0 missing
Eig02_AEA.ri.numeric259 unique values
0 missing
Eig02_EAnumeric216 unique values
0 missing
Eig02_EA.ed.numeric232 unique values
0 missing
SM10_AEA.bo.numeric216 unique values
0 missing
SM11_AEA.dm.numeric232 unique values
0 missing
P_VSA_m_2numeric375 unique values
0 missing
piPC09numeric342 unique values
0 missing
GATS4inumeric274 unique values
0 missing
X3Anumeric53 unique values
0 missing
piPC10numeric355 unique values
0 missing
piPC08numeric350 unique values
0 missing
Eig13_EA.bo.numeric266 unique values
0 missing
RCInumeric25 unique values
0 missing
RFDnumeric25 unique values
0 missing
P_VSA_MR_6numeric257 unique values
0 missing
SM09_EA.ri.numeric384 unique values
0 missing
SM10_EA.ri.numeric400 unique values
0 missing
SM11_EA.ri.numeric409 unique values
0 missing
SM12_EA.ri.numeric407 unique values
0 missing
SM13_EA.ri.numeric397 unique values
0 missing
SM06_EA.ed.numeric328 unique values
0 missing
SM07_EA.ed.numeric329 unique values
0 missing
SM08_EA.ed.numeric330 unique values
0 missing
H.047numeric28 unique values
0 missing
P_VSA_i_2numeric373 unique values
0 missing
SM03_EA.ed.numeric227 unique values
0 missing
SM04_EA.ed.numeric328 unique values
0 missing
SM07_AEA.ed.numeric302 unique values
0 missing
SM07_EAnumeric291 unique values
0 missing
SM08_AEA.ed.numeric312 unique values
0 missing
SM08_EAnumeric329 unique values
0 missing
SM09_AEA.ed.numeric313 unique values
0 missing
SM09_EAnumeric318 unique values
0 missing
SM10_AEA.ed.numeric318 unique values
0 missing
SM10_EAnumeric328 unique values
0 missing
SM11_AEA.ed.numeric324 unique values
0 missing
SM11_EAnumeric335 unique values
0 missing
SM12_AEA.ed.numeric318 unique values
0 missing
SM12_EAnumeric334 unique values
0 missing
SM13_AEA.ed.numeric323 unique values
0 missing
SM13_EAnumeric333 unique values
0 missing
SM14_AEA.ed.numeric322 unique values
0 missing
SM14_EAnumeric339 unique values
0 missing
piPC06numeric346 unique values
0 missing
Eta_F_Anumeric300 unique values
0 missing
GATS4pnumeric276 unique values
0 missing
IC1numeric338 unique values
0 missing
X5vnumeric453 unique values
0 missing
ZM2Kupnumeric412 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
514
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
ClassEntropy
Entropy of the target attribute values.
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.
Dimensionality
0.13
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.13
Second quartile (Median) of kurtosis 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.
MeanSkewnessOfNumericAtts
0.3
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
7.55
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.74
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.57
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.53
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.56
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
5.37
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.02
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
518.54
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
0.39
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
98.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
15.76
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.58
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.14
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
0.83
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
125.94
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.06
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.86
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
1.51
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
0.35
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
22.53
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.12
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.29
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2047
0 runs - estimation_procedure: 50 times Clustering
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