Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118

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: CHEMBL1795118 (TID: 104198), and it has 16 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)numeric7 unique values
0 missing
molecule_id (row identifier)nominal16 unique values
0 missing
GATS2snumeric16 unique values
0 missing
GATS4snumeric16 unique values
0 missing
GATS7inumeric16 unique values
0 missing
JGI2numeric13 unique values
0 missing
JGI3numeric13 unique values
0 missing
JGI4numeric13 unique values
0 missing
MATS1inumeric15 unique values
0 missing
SpMAD_AEA.dm.numeric14 unique values
0 missing
SpMAD_AEA.ed.numeric14 unique values
0 missing
GATS2mnumeric15 unique values
0 missing
PW4numeric14 unique values
0 missing
SpDiam_AEA.ri.numeric12 unique values
0 missing
GATS4mnumeric16 unique values
0 missing
X3Avnumeric13 unique values
0 missing
X5Avnumeric8 unique values
0 missing
GATS2pnumeric15 unique values
0 missing
SssCH2numeric16 unique values
0 missing
AECCnumeric16 unique values
0 missing
HVcpxnumeric16 unique values
0 missing
MATS4mnumeric16 unique values
0 missing
MSDnumeric16 unique values
0 missing
PW3numeric14 unique values
0 missing
S2Knumeric14 unique values
0 missing
Uindexnumeric16 unique values
0 missing
DECCnumeric16 unique values
0 missing
MATS6snumeric15 unique values
0 missing
C.006numeric6 unique values
0 missing
Eig01_AEA.dm.numeric10 unique values
0 missing
Eig01_EA.dm.numeric6 unique values
0 missing
Eig02_AEA.dm.numeric10 unique values
0 missing
Eig02_EA.dm.numeric7 unique values
0 missing
Eig03_AEA.dm.numeric12 unique values
0 missing
Eig03_EA.dm.numeric5 unique values
0 missing
Eta_epsi_Anumeric13 unique values
0 missing
GATS8snumeric16 unique values
0 missing
H.numeric14 unique values
0 missing
H.052numeric4 unique values
0 missing
IC3numeric15 unique values
0 missing
JGI8numeric8 unique values
0 missing
MATS1pnumeric15 unique values
0 missing
MATS5enumeric15 unique values
0 missing
Mvnumeric15 unique values
0 missing
N.068numeric2 unique values
0 missing
nNnumeric4 unique values
0 missing
nRNR2numeric2 unique values
0 missing
nSnumeric4 unique values
0 missing
NssSnumeric4 unique values
0 missing
P_VSA_LogP_2numeric10 unique values
0 missing
P_VSA_LogP_5numeric10 unique values
0 missing
P_VSA_m_4numeric5 unique values
0 missing
S.107numeric4 unique values
0 missing
SM02_EA.dm.numeric12 unique values
0 missing
SM04_EA.dm.numeric11 unique values
0 missing
SM06_EA.dm.numeric9 unique values
0 missing
SM08_EA.dm.numeric10 unique values
0 missing
SM10_EA.dm.numeric7 unique values
0 missing
SM12_EA.dm.numeric8 unique values
0 missing
SM14_EA.dm.numeric7 unique values
0 missing
SpAD_EA.dm.numeric12 unique values
0 missing
SpDiam_AEA.dm.numeric10 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
16
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
0.59
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
-0.66
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
6
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.27
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.1
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
-0.77
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
3.88
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.26
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.77
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
2.66
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
0.25
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.22
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.63
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
2.44
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.2
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
58.32
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
-0.24
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
5.88
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.68
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
1.71
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
0.96
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
48.02
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.31
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.08
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-CHEMBL1795118
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795118
0 runs - estimation_procedure: 50 times Clustering
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