Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL6080 (TID: 101431), and it has 124 rows and 61 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.

63 features

pXC50 (target)numeric94 unique values
0 missing
molecule_id (row identifier)nominal124 unique values
0 missing
ARRnumeric49 unique values
0 missing
Eta_beta_Anumeric84 unique values
0 missing
SpMAD_EA.bo.numeric78 unique values
0 missing
SpMax1_Bh.m.numeric59 unique values
0 missing
Eig01_EA.bo.numeric34 unique values
0 missing
piPC09numeric80 unique values
0 missing
piPC10numeric80 unique values
0 missing
SM05_EA.bo.numeric74 unique values
0 missing
SM11_AEA.ri.numeric34 unique values
0 missing
SpMAD_EAnumeric50 unique values
0 missing
SpMAD_EA.ed.numeric75 unique values
0 missing
SpMax_EA.bo.numeric34 unique values
0 missing
X1Anumeric28 unique values
0 missing
DLS_04numeric7 unique values
0 missing
PCDnumeric80 unique values
0 missing
PCRnumeric71 unique values
0 missing
piPC04numeric72 unique values
0 missing
piPC05numeric75 unique values
0 missing
piPC06numeric81 unique values
0 missing
piPC07numeric79 unique values
0 missing
piPC08numeric80 unique values
0 missing
SM06_EA.bo.numeric80 unique values
0 missing
SM07_EA.bo.numeric81 unique values
0 missing
SM08_EA.bo.numeric84 unique values
0 missing
SM09_EA.bo.numeric85 unique values
0 missing
SM10_EA.bo.numeric85 unique values
0 missing
SM11_EA.bo.numeric87 unique values
0 missing
SM12_EA.bo.numeric83 unique values
0 missing
SM13_EA.bo.numeric86 unique values
0 missing
SM14_EA.bo.numeric82 unique values
0 missing
SM15_EA.bo.numeric84 unique values
0 missing
SpDiam_EA.bo.numeric34 unique values
0 missing
P_VSA_e_5numeric17 unique values
0 missing
SsssCHnumeric69 unique values
0 missing
NdssCnumeric4 unique values
0 missing
nDBnumeric6 unique values
0 missing
PW3numeric42 unique values
0 missing
Eta_betaP_Anumeric65 unique values
0 missing
Eta_FL_Anumeric62 unique values
0 missing
PDInumeric69 unique values
0 missing
SpMax1_Bh.p.numeric59 unique values
0 missing
D.Dtr12numeric20 unique values
0 missing
Eig01_AEA.bo.numeric47 unique values
0 missing
nR06numeric6 unique values
0 missing
nR12numeric2 unique values
0 missing
nRCOORnumeric3 unique values
0 missing
SpMAD_AEA.bo.numeric61 unique values
0 missing
SpMAD_AEA.ri.numeric65 unique values
0 missing
SpMax1_Bh.e.numeric65 unique values
0 missing
SpMax1_Bh.i.numeric62 unique values
0 missing
SpMax1_Bh.v.numeric55 unique values
0 missing
SpMax_AEA.bo.numeric47 unique values
0 missing
X2Anumeric39 unique values
0 missing
X3Anumeric24 unique values
0 missing
X4Anumeric22 unique values
0 missing
X5Anumeric23 unique values
0 missing
C.016numeric3 unique values
0 missing
DLS_05numeric3 unique values
0 missing
nABnumeric11 unique values
0 missing
NdsCHnumeric3 unique values
0 missing
nR.Csnumeric3 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
124
Number of instances (rows) of the dataset.
NumberOfFeatures
63
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
62
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
20.58
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
0.33
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
41.18
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
7.26
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
98.41
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
-2.11
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.46
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.01
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
0.85
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
77.64
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.42
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
0.65
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
0.61
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
6.38
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.05
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.01
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.09
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
0.51
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.21
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
-0.32
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.07
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.31
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
-0.81
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.16
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-CHEMBL6080
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6080
0 runs - estimation_procedure: 50 times Clustering
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