Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128

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: CHEMBL2128 (TID: 10958), and it has 107 rows and 62 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.

64 features

pXC50 (target)numeric77 unique values
0 missing
molecule_id (row identifier)nominal107 unique values
0 missing
SM11_EA.bo.numeric92 unique values
0 missing
SM12_EA.bo.numeric93 unique values
0 missing
SM13_EA.bo.numeric92 unique values
0 missing
SM14_EA.bo.numeric90 unique values
0 missing
SM15_EA.bo.numeric93 unique values
0 missing
MPC08numeric69 unique values
0 missing
MPC06numeric66 unique values
0 missing
ATSC8enumeric95 unique values
0 missing
ATSC8snumeric98 unique values
0 missing
TPCnumeric85 unique values
0 missing
piPC04numeric87 unique values
0 missing
MPC05numeric61 unique values
0 missing
MWC06numeric88 unique values
0 missing
Eig01_EA.bo.numeric63 unique values
0 missing
SM11_AEA.ri.numeric63 unique values
0 missing
SpDiam_EA.bo.numeric63 unique values
0 missing
SpMax_EA.bo.numeric63 unique values
0 missing
SM09_EA.bo.numeric93 unique values
0 missing
SM07_EA.bo.numeric90 unique values
0 missing
SM10_EA.bo.numeric91 unique values
0 missing
X3Anumeric37 unique values
0 missing
SM08_EA.bo.numeric93 unique values
0 missing
Eig10_AEA.bo.numeric60 unique values
0 missing
Eig04_EA.ed.numeric71 unique values
0 missing
SM13_AEA.dm.numeric71 unique values
0 missing
piPC06numeric90 unique values
0 missing
piPC07numeric92 unique values
0 missing
MWC07numeric91 unique values
0 missing
MWC08numeric86 unique values
0 missing
SIC5numeric64 unique values
0 missing
MATS4snumeric86 unique values
0 missing
piPC05numeric89 unique values
0 missing
MPC07numeric70 unique values
0 missing
MWC09numeric89 unique values
0 missing
TWCnumeric89 unique values
0 missing
SM05_EA.bo.numeric85 unique values
0 missing
Eig11_AEA.dm.numeric79 unique values
0 missing
X5solnumeric92 unique values
0 missing
IC3numeric90 unique values
0 missing
MWC10numeric92 unique values
0 missing
Eig12_AEA.dm.numeric67 unique values
0 missing
SpMax1_Bh.i.numeric70 unique values
0 missing
Wapnumeric90 unique values
0 missing
SM04_EA.bo.numeric87 unique values
0 missing
SpMaxA_EA.ed.numeric72 unique values
0 missing
SRW10numeric87 unique values
0 missing
MPC09numeric68 unique values
0 missing
piPC08numeric94 unique values
0 missing
SM06_EA.bo.numeric90 unique values
0 missing
SpMax2_Bh.m.numeric69 unique values
0 missing
ATS8snumeric95 unique values
0 missing
Eig10_EA.bo.numeric50 unique values
0 missing
Eig11_AEA.bo.numeric56 unique values
0 missing
Eig11_EA.bo.numeric59 unique values
0 missing
X5numeric93 unique values
0 missing
Eig12_AEA.ed.numeric70 unique values
0 missing
Eig02_EA.bo.numeric60 unique values
0 missing
SM12_AEA.ri.numeric60 unique values
0 missing
piIDnumeric90 unique values
0 missing
PCDnumeric88 unique values
0 missing
MPC04numeric60 unique values
0 missing
Eta_FLnumeric91 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
107
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
12.32
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.11
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
1.62
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
30424.64
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
10.29
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
98.44
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
-2.17
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.02
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.78
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
0.84
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
26689.2
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.05
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
3.94
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1.45
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
491.14
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.95
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.35
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.36
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
0.6
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.72
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
-0.44
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.08
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
425.35
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
-0.7
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.51
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.94
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-CHEMBL2128
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2128
0 runs - estimation_procedure: 50 times Clustering
Define a new task