Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611

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: CHEMBL2611 (TID: 11402), and it has 413 rows and 63 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.

65 features

pXC50 (target)numeric136 unique values
0 missing
molecule_id (row identifier)nominal413 unique values
0 missing
ATSC1enumeric216 unique values
0 missing
CATS2D_06_DAnumeric24 unique values
0 missing
MLOGPnumeric269 unique values
0 missing
MLOGP2numeric269 unique values
0 missing
P_VSA_e_5numeric51 unique values
0 missing
P_VSA_m_3numeric51 unique values
0 missing
SM03_EA.dm.numeric94 unique values
0 missing
ALOGPnumeric339 unique values
0 missing
ALOGP2numeric338 unique values
0 missing
CATS2D_09_DAnumeric33 unique values
0 missing
Eta_F_Anumeric269 unique values
0 missing
SM02_EA.dm.numeric142 unique values
0 missing
CATS2D_03_DAnumeric19 unique values
0 missing
Eig14_EA.dm.numeric33 unique values
0 missing
Eig15_EA.dm.numeric31 unique values
0 missing
SM05_EA.dm.numeric115 unique values
0 missing
nOnumeric22 unique values
0 missing
CATS2D_08_DAnumeric34 unique values
0 missing
CATS2D_08_AAnumeric18 unique values
0 missing
CATS2D_09_DDnumeric19 unique values
0 missing
CATS2D_02_DAnumeric28 unique values
0 missing
CATS2D_07_DPnumeric15 unique values
0 missing
SM07_EA.dm.numeric123 unique values
0 missing
SM04_EA.dm.numeric136 unique values
0 missing
Eig02_AEA.dm.numeric105 unique values
0 missing
CATS2D_08_APnumeric16 unique values
0 missing
CATS2D_00_DDnumeric17 unique values
0 missing
CATS2D_00_DPnumeric17 unique values
0 missing
CATS2D_00_PPnumeric17 unique values
0 missing
N.066numeric16 unique values
0 missing
nRNH2numeric16 unique values
0 missing
NsNH2numeric17 unique values
0 missing
CATS2D_09_AAnumeric10 unique values
0 missing
CATS2D_06_AAnumeric10 unique values
0 missing
CATS2D_04_ALnumeric27 unique values
0 missing
Uinumeric26 unique values
0 missing
CATS2D_03_ALnumeric17 unique values
0 missing
CATS2D_03_DDnumeric17 unique values
0 missing
nROHnumeric5 unique values
0 missing
P_VSA_s_3numeric269 unique values
0 missing
nRCONR2numeric3 unique values
0 missing
nOHsnumeric3 unique values
0 missing
MAXDNnumeric270 unique values
0 missing
O.056numeric3 unique values
0 missing
NsssNnumeric3 unique values
0 missing
SsssNnumeric124 unique values
0 missing
NsOHnumeric5 unique values
0 missing
GATS2inumeric172 unique values
0 missing
CATS2D_09_ALnumeric28 unique values
0 missing
CATS2D_06_DLnumeric27 unique values
0 missing
nPyrrolidinesnumeric3 unique values
0 missing
CATS2D_09_APnumeric15 unique values
0 missing
MATS6mnumeric120 unique values
0 missing
SpDiam_AEA.ed.numeric100 unique values
0 missing
ARRnumeric72 unique values
0 missing
Eta_alpha_Anumeric36 unique values
0 missing
CATS2D_07_DAnumeric15 unique values
0 missing
GATS3mnumeric136 unique values
0 missing
CATS2D_06_ALnumeric21 unique values
0 missing
SpDiam_EA.ed.numeric106 unique values
0 missing
Eig01_EA.ri.numeric85 unique values
0 missing
SpMax_EA.ri.numeric85 unique values
0 missing
CATS2D_02_APnumeric13 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
413
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
2.5
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.41
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
20.83
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.49
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
1.19
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
293.35
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.27
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.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal 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
-3.8
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.21
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
3.99
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-1.03
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.33
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
150.79
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.33
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
1.31
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
-0.78
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
17.65
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.56
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.52
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
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.
Quartile2KurtosisOfNumericAtts
-0.79
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.16
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
6.56
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.
MeanSkewnessOfNumericAtts
-0.51
Mean skewness among 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.
MeanStdDevOfNumericAtts
8.7
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.59
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2611
0 runs - estimation_procedure: 50 times Clustering
Define a new task