Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018

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: CHEMBL4018 (TID: 10477), and it has 682 rows and 70 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.

72 features

pXC50 (target)numeric378 unique values
0 missing
molecule_id (row identifier)nominal682 unique values
0 missing
CATS2D_07_DAnumeric18 unique values
0 missing
CATS2D_07_APnumeric7 unique values
0 missing
CATS2D_05_DDnumeric11 unique values
0 missing
CIC5numeric475 unique values
0 missing
GATS2pnumeric342 unique values
0 missing
H.052numeric52 unique values
0 missing
GATS2inumeric366 unique values
0 missing
Eig08_EA.dm.numeric63 unique values
0 missing
Eig09_EA.dm.numeric57 unique values
0 missing
Eig11_EA.dm.numeric48 unique values
0 missing
Eig12_EA.dm.numeric52 unique values
0 missing
Eig13_EA.dm.numeric42 unique values
0 missing
Eig14_EA.dm.numeric43 unique values
0 missing
Eig15_EA.dm.numeric46 unique values
0 missing
NdOnumeric29 unique values
0 missing
CATS2D_08_AAnumeric36 unique values
0 missing
CATS2D_09_DAnumeric38 unique values
0 missing
CATS2D_09_PLnumeric15 unique values
0 missing
CATS2D_04_ALnumeric51 unique values
0 missing
CATS2D_04_DPnumeric3 unique values
0 missing
C.042numeric3 unique values
0 missing
nRCONH2numeric6 unique values
0 missing
C.002numeric33 unique values
0 missing
C.040numeric27 unique values
0 missing
CATS2D_00_DDnumeric13 unique values
0 missing
CATS2D_00_DPnumeric13 unique values
0 missing
CATS2D_00_PPnumeric13 unique values
0 missing
CATS2D_02_APnumeric11 unique values
0 missing
CATS2D_02_DPnumeric7 unique values
0 missing
CATS2D_03_DDnumeric25 unique values
0 missing
CATS2D_06_DAnumeric35 unique values
0 missing
CATS2D_07_DDnumeric18 unique values
0 missing
CATS2D_07_DPnumeric10 unique values
0 missing
CATS2D_08_APnumeric14 unique values
0 missing
CATS2D_08_DDnumeric20 unique values
0 missing
CATS2D_08_DLnumeric51 unique values
0 missing
CATS2D_08_DPnumeric12 unique values
0 missing
CATS2D_09_ALnumeric58 unique values
0 missing
CATS2D_09_APnumeric14 unique values
0 missing
Eig06_EA.dm.numeric92 unique values
0 missing
Eig10_EA.dm.numeric56 unique values
0 missing
N.066numeric10 unique values
0 missing
nC..N.N2numeric6 unique values
0 missing
nRNH2numeric10 unique values
0 missing
NsNH2numeric13 unique values
0 missing
P_VSA_e_3numeric248 unique values
0 missing
P_VSA_i_4numeric271 unique values
0 missing
P_VSA_LogP_4numeric300 unique values
0 missing
SdssCnumeric502 unique values
0 missing
SsNH2numeric146 unique values
0 missing
CATS2D_07_DLnumeric46 unique values
0 missing
CATS2D_09_DDnumeric33 unique values
0 missing
CATS2D_09_DPnumeric8 unique values
0 missing
CATS2D_08_PLnumeric8 unique values
0 missing
CATS2D_09_AAnumeric19 unique values
0 missing
CATS2D_05_PLnumeric17 unique values
0 missing
Eta_F_Anumeric450 unique values
0 missing
DLS_consnumeric44 unique values
0 missing
C.008numeric27 unique values
0 missing
CATS2D_08_ALnumeric53 unique values
0 missing
nCsnumeric43 unique values
0 missing
nOnumeric34 unique values
0 missing
NsssCHnumeric30 unique values
0 missing
SsssCHnumeric389 unique values
0 missing
CATS2D_02_PPnumeric4 unique values
0 missing
C.041numeric6 unique values
0 missing
GATS2vnumeric304 unique values
0 missing
ATSC1enumeric275 unique values
0 missing
Eig02_AEA.ri.numeric391 unique values
0 missing
CATS2D_06_DPnumeric7 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
682
Number of instances (rows) of the dataset.
NumberOfFeatures
72
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
71
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
13.22
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-6.1
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
5.22
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
197.8
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
4.74
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
98.61
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
-2.83
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
2.29
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
3.4
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.13
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
8.66
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
330.88
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.37
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
0.57
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
3.3
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
9.97
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.62
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.21
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.76
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
0.11
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.63
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
1.72
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.65
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
17.4
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
1.89
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
3.5
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.37
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-CHEMBL4018
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4018
0 runs - estimation_procedure: 50 times Clustering
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