Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471

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: CHEMBL5471 (TID: 101199), and it has 341 rows and 65 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.

67 features

pXC50 (target)numeric233 unique values
0 missing
molecule_id (row identifier)nominal341 unique values
0 missing
NaaNHnumeric2 unique values
0 missing
SpMaxA_EA.dm.numeric99 unique values
0 missing
P_VSA_m_2numeric239 unique values
0 missing
SaaCHnumeric250 unique values
0 missing
ARRnumeric58 unique values
0 missing
NaaCHnumeric13 unique values
0 missing
TPSA.Tot.numeric77 unique values
0 missing
P_VSA_LogP_3numeric52 unique values
0 missing
SpMAD_EA.bo.numeric206 unique values
0 missing
Eta_betaPnumeric35 unique values
0 missing
C.024numeric11 unique values
0 missing
SpMax3_Bh.v.numeric212 unique values
0 missing
nCbHnumeric10 unique values
0 missing
nCsp2numeric19 unique values
0 missing
nABnumeric9 unique values
0 missing
nBMnumeric20 unique values
0 missing
nCarnumeric13 unique values
0 missing
Ucnumeric20 unique values
0 missing
Eta_betaP_Anumeric128 unique values
0 missing
Uinumeric20 unique values
0 missing
P_VSA_MR_6numeric125 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
D.Dtr05numeric100 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
nArORnumeric5 unique values
0 missing
GATS1inumeric187 unique values
0 missing
SsOHnumeric260 unique values
0 missing
SpMaxA_EA.ed.numeric183 unique values
0 missing
Eta_L_Anumeric127 unique values
0 missing
SpMax1_Bh.p.numeric162 unique values
0 missing
SM08_EA.bo.numeric265 unique values
0 missing
SaasCnumeric246 unique values
0 missing
SpMax3_Bh.p.numeric196 unique values
0 missing
SM10_EA.bo.numeric263 unique values
0 missing
P_VSA_s_4numeric124 unique values
0 missing
SpMax3_Bh.i.numeric207 unique values
0 missing
SpDiam_EA.bo.numeric156 unique values
0 missing
C.026numeric8 unique values
0 missing
Eta_beta_Anumeric159 unique values
0 missing
SpMax1_Bh.e.numeric173 unique values
0 missing
IC1numeric232 unique values
0 missing
SM06_EA.bo.numeric270 unique values
0 missing
SpMax1_Bh.v.numeric164 unique values
0 missing
P_VSA_s_5numeric15 unique values
0 missing
Eta_FL_Anumeric135 unique values
0 missing
SpMax3_Bh.m.numeric237 unique values
0 missing
Eig01_EA.bo.numeric136 unique values
0 missing
SM11_AEA.ri.numeric136 unique values
0 missing
SM11_EA.bo.numeric248 unique values
0 missing
SM12_EA.bo.numeric251 unique values
0 missing
SM13_EA.bo.numeric251 unique values
0 missing
SM14_EA.bo.numeric255 unique values
0 missing
SM15_EA.bo.numeric250 unique values
0 missing
SpMax_EA.bo.numeric136 unique values
0 missing
X1Avnumeric108 unique values
0 missing
P_VSA_e_2numeric236 unique values
0 missing
BLInumeric197 unique values
0 missing
Eig03_AEA.bo.numeric222 unique values
0 missing
piPC04numeric205 unique values
0 missing
piPC05numeric219 unique values
0 missing
piPC06numeric227 unique values
0 missing
piPC07numeric246 unique values
0 missing
SpMax4_Bh.s.numeric227 unique values
0 missing
PCDnumeric230 unique values
0 missing
C.028numeric2 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
341
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
8.78
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.08
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
0.95
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
126.42
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.
Quartile3MeansOfNumericAtts
9.86
Third quartile of means 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
98.51
Percentage of numeric attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.23
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.62
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.51
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
2.95
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
57.63
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.49
First quartile of kurtosis among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.57
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
0.62
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
13.27
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.83
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.32
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.2
First quartile of standard deviation of attributes of the numeric type.
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
0.2
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.15
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
0.04
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.94
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.58
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
-0.04
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.96
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.99
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5471
0 runs - estimation_procedure: 50 times Clustering
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