Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086

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: CHEMBL4086 (TID: 20104), and it has 116 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)numeric84 unique values
0 missing
molecule_id (row identifier)nominal116 unique values
0 missing
Eig01_AEA.bo.numeric41 unique values
0 missing
SpMax_AEA.bo.numeric41 unique values
0 missing
SRW07numeric9 unique values
0 missing
SRW09numeric12 unique values
0 missing
SddssSnumeric26 unique values
0 missing
BIC5numeric49 unique values
0 missing
Eig01_AEA.ri.numeric44 unique values
0 missing
Eta_sh_xnumeric23 unique values
0 missing
MATS1enumeric52 unique values
0 missing
MATS1mnumeric63 unique values
0 missing
nCrsnumeric4 unique values
0 missing
NddssSnumeric2 unique values
0 missing
nSO2Nnumeric2 unique values
0 missing
P_VSA_s_1numeric2 unique values
0 missing
S.110numeric2 unique values
0 missing
SIC5numeric57 unique values
0 missing
SpMax1_Bh.m.numeric62 unique values
0 missing
SpMax_AEA.ri.numeric44 unique values
0 missing
MATS1pnumeric73 unique values
0 missing
NdssCnumeric3 unique values
0 missing
SpDiam_EA.ed.numeric33 unique values
0 missing
CATS2D_08_DLnumeric6 unique values
0 missing
MATS1snumeric63 unique values
0 missing
CIC5numeric78 unique values
0 missing
NdOnumeric4 unique values
0 missing
O.058numeric4 unique values
0 missing
SdOnumeric110 unique values
0 missing
SIC4numeric59 unique values
0 missing
SpDiam_AEA.bo.numeric54 unique values
0 missing
Eig01_EA.bo.numeric45 unique values
0 missing
SM11_AEA.ri.numeric45 unique values
0 missing
SpMax_EA.bo.numeric45 unique values
0 missing
IC3numeric90 unique values
0 missing
SpDiam_EA.bo.numeric45 unique values
0 missing
D.Dtr05numeric47 unique values
0 missing
nR05numeric4 unique values
0 missing
SRW05numeric5 unique values
0 missing
N.072numeric3 unique values
0 missing
CIC4numeric79 unique values
0 missing
JGI8numeric13 unique values
0 missing
SsssCHnumeric91 unique values
0 missing
C.008numeric3 unique values
0 missing
SM15_EA.bo.numeric70 unique values
0 missing
MATS1inumeric75 unique values
0 missing
N.068numeric2 unique values
0 missing
Yindexnumeric57 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
H.050numeric4 unique values
0 missing
Hynumeric55 unique values
0 missing
nHDonnumeric4 unique values
0 missing
SAdonnumeric7 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_06_ALnumeric16 unique values
0 missing
NsssCHnumeric5 unique values
0 missing
Eta_sh_ynumeric73 unique values
0 missing
SsOHnumeric112 unique values
0 missing
SpDiam_AEA.ed.numeric38 unique values
0 missing
CIC3numeric89 unique values
0 missing
Eig01_EA.ri.numeric46 unique values
0 missing
SpDiam_EA.ri.numeric47 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
116
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.
MaxSkewnessOfNumericAtts
2.22
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
1.2
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
89.45
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.04
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.12
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
0.35
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
0.8
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
6.53
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.67
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.17
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.35
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
0.41
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.53
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.28
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.87
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.55
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
0.54
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.31
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.41
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
8.89
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.75
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
120.11
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
1.45
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
4.38
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
1.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4086
0 runs - estimation_procedure: 50 times Clustering
Define a new task