Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405

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: CHEMBL2304405 (TID: 105568), and it has 109 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)numeric84 unique values
0 missing
molecule_id (row identifier)nominal109 unique values
0 missing
GATS7enumeric98 unique values
0 missing
CATS2D_06_ALnumeric22 unique values
0 missing
IC2numeric93 unique values
0 missing
JGI6numeric13 unique values
0 missing
PW4numeric41 unique values
0 missing
SpMax2_Bh.s.numeric35 unique values
0 missing
SsssCHnumeric97 unique values
0 missing
SpMin1_Bh.i.numeric28 unique values
0 missing
SpMin1_Bh.p.numeric38 unique values
0 missing
SpMin1_Bh.v.numeric38 unique values
0 missing
P_VSA_LogP_4numeric38 unique values
0 missing
P_VSA_p_2numeric64 unique values
0 missing
P_VSA_v_2numeric67 unique values
0 missing
TPSA.NO.numeric64 unique values
0 missing
TPSA.Tot.numeric69 unique values
0 missing
P_VSA_MR_5numeric87 unique values
0 missing
CATS2D_09_DLnumeric27 unique values
0 missing
LLS_01numeric6 unique values
0 missing
P_VSA_s_3numeric90 unique values
0 missing
SAaccnumeric63 unique values
0 missing
CATS2D_02_DLnumeric22 unique values
0 missing
PW5numeric39 unique values
0 missing
MATS7pnumeric69 unique values
0 missing
CATS2D_05_LLnumeric15 unique values
0 missing
CATS2D_06_LLnumeric21 unique values
0 missing
CATS2D_07_LLnumeric24 unique values
0 missing
GATS7vnumeric79 unique values
0 missing
O.numeric51 unique values
0 missing
SM05_EA.bo.numeric78 unique values
0 missing
X2Anumeric44 unique values
0 missing
CIC5numeric89 unique values
0 missing
Eig06_EA.bo.numeric79 unique values
0 missing
SM03_EA.bo.numeric58 unique values
0 missing
GATS7pnumeric83 unique values
0 missing
ATSC7enumeric101 unique values
0 missing
GGI6numeric85 unique values
0 missing
SIC5numeric63 unique values
0 missing
CATS2D_08_DLnumeric25 unique values
0 missing
IC3numeric94 unique values
0 missing
IC4numeric89 unique values
0 missing
IC5numeric91 unique values
0 missing
P_VSA_s_6numeric56 unique values
0 missing
MATS2enumeric67 unique values
0 missing
MATS5pnumeric64 unique values
0 missing
SM02_EA.dm.numeric62 unique values
0 missing
SM04_EA.dm.numeric64 unique values
0 missing
SM06_EA.dm.numeric63 unique values
0 missing
SM08_EA.dm.numeric63 unique values
0 missing
SM10_EA.dm.numeric61 unique values
0 missing
SM12_EA.dm.numeric61 unique values
0 missing
SM14_EA.dm.numeric60 unique values
0 missing
Eig05_EA.bo.numeric70 unique values
0 missing
GGI1numeric34 unique values
0 missing
GNarnumeric65 unique values
0 missing
HNarnumeric71 unique values
0 missing
nHetnumeric23 unique values
0 missing
nNnumeric15 unique values
0 missing
SM15_AEA.ri.numeric70 unique values
0 missing
X0Anumeric51 unique values
0 missing
Hynumeric90 unique values
0 missing
Eig01_AEA.dm.numeric50 unique values
0 missing
SM03_EA.dm.numeric35 unique values
0 missing
SM05_EA.dm.numeric43 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
109
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.
MaxSkewnessOfNumericAtts
1.78
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
0.41
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
212.58
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.87
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
5.76
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
1.62
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
-0.13
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
38.49
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.79
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.15
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.14
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
-0.32
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.6
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.14
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.25
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
22.49
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
-0.14
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
1.06
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
2.95
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.34
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
347.07
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
0.22
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
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.94
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.39
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.54
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-CHEMBL2304405
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304405
0 runs - estimation_procedure: 50 times Clustering
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