Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369

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: CHEMBL3369 (TID: 12128), and it has 407 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)numeric232 unique values
0 missing
molecule_id (row identifier)nominal407 unique values
0 missing
nRCONHRnumeric3 unique values
0 missing
MATS1mnumeric172 unique values
0 missing
Eig01_EA.bo.numeric131 unique values
0 missing
SM11_AEA.ri.numeric131 unique values
0 missing
SpDiam_EA.bo.numeric134 unique values
0 missing
SpMax_EA.bo.numeric131 unique values
0 missing
SM14_EA.bo.numeric302 unique values
0 missing
SM15_EA.bo.numeric299 unique values
0 missing
GATS3mnumeric210 unique values
0 missing
SM13_EA.bo.numeric297 unique values
0 missing
P_VSA_LogP_2numeric140 unique values
0 missing
N.072numeric4 unique values
0 missing
P_VSA_LogP_3numeric89 unique values
0 missing
SpMax1_Bh.p.numeric164 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
CATS2D_05_ANnumeric3 unique values
0 missing
Eig02_EA.dm.numeric60 unique values
0 missing
N.067numeric3 unique values
0 missing
nSHnumeric3 unique values
0 missing
NsSHnumeric3 unique values
0 missing
S.106numeric3 unique values
0 missing
SsSHnumeric142 unique values
0 missing
DLS_consnumeric38 unique values
0 missing
P_VSA_m_4numeric28 unique values
0 missing
SpMax7_Bh.s.numeric235 unique values
0 missing
P.120numeric2 unique values
0 missing
ATSC1enumeric173 unique values
0 missing
nP..O.O2Rnumeric2 unique values
0 missing
P_VSA_i_1numeric26 unique values
0 missing
GATS5mnumeric234 unique values
0 missing
SM11_EA.bo.numeric301 unique values
0 missing
SM12_EA.bo.numeric305 unique values
0 missing
SpMax6_Bh.s.numeric198 unique values
0 missing
piPC07numeric292 unique values
0 missing
piPC08numeric295 unique values
0 missing
piPC09numeric296 unique values
0 missing
piPC10numeric293 unique values
0 missing
Eig01_EA.dm.numeric39 unique values
0 missing
SpMax_EA.dm.numeric39 unique values
0 missing
SpMax3_Bh.p.numeric226 unique values
0 missing
SpMaxA_EA.ed.numeric189 unique values
0 missing
SpMAD_EA.dm.numeric220 unique values
0 missing
CATS2D_08_DLnumeric17 unique values
0 missing
GATS1snumeric196 unique values
0 missing
SpMAD_AEA.dm.numeric180 unique values
0 missing
GATS5pnumeric226 unique values
0 missing
ATSC2enumeric239 unique values
0 missing
P_VSA_MR_8numeric11 unique values
0 missing
SpDiam_EA.dm.numeric49 unique values
0 missing
PCDnumeric245 unique values
0 missing
SM02_EA.dm.numeric118 unique values
0 missing
piPC06numeric277 unique values
0 missing
NdsssPnumeric2 unique values
0 missing
nPnumeric2 unique values
0 missing
P_VSA_p_4numeric8 unique values
0 missing
SdsssPnumeric87 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
MATS1enumeric171 unique values
0 missing
SM04_EA.dm.numeric124 unique values
0 missing
C.034numeric4 unique values
0 missing
Eig01_AEA.dm.numeric176 unique values
0 missing
SpMax_AEA.dm.numeric176 unique values
0 missing
SM09_EA.bo.numeric295 unique values
0 missing
piPC05numeric257 unique values
0 missing
ATSC2snumeric350 unique values
0 missing
SpMax5_Bh.v.numeric274 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
407
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.51
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
1.4
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
7.62
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.07
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.4
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.32
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
-0.05
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.17
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.44
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.04
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
3.1
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
0.42
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.54
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.52
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
23.72
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.01
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
100.41
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
1.37
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
5.7
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.36
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
4.43
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.06
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.96
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
52.6
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.48
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.08
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-CHEMBL3369
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3369
0 runs - estimation_procedure: 50 times Clustering
Define a new task