Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552

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: CHEMBL4552 (TID: 10841), and it has 801 rows and 66 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.

68 features

pXC50 (target)numeric540 unique values
0 missing
molecule_id (row identifier)nominal801 unique values
0 missing
GGI2numeric17 unique values
0 missing
SM03_EA.ri.numeric265 unique values
0 missing
Eig04_AEA.ed.numeric377 unique values
0 missing
SM07_AEA.ed.numeric422 unique values
0 missing
SM06_EAnumeric384 unique values
0 missing
SM04_AEA.ed.numeric375 unique values
0 missing
GGI7numeric351 unique values
0 missing
SM03_AEA.ed.numeric319 unique values
0 missing
SRW10numeric384 unique values
0 missing
SM05_EAnumeric74 unique values
0 missing
SM03_EA.ed.numeric210 unique values
0 missing
SM06_AEA.ed.numeric397 unique values
0 missing
SM05_AEA.ed.numeric409 unique values
0 missing
SM02_EA.ed.numeric254 unique values
0 missing
D.Dtr09numeric331 unique values
0 missing
Eig08_AEA.ed.numeric444 unique values
0 missing
SpAD_EA.ed.numeric589 unique values
0 missing
MWC03numeric120 unique values
0 missing
ZM2numeric120 unique values
0 missing
SRW06numeric250 unique values
0 missing
SM04_EAnumeric149 unique values
0 missing
SpMax8_Bh.s.numeric356 unique values
0 missing
Eig06_AEA.bo.numeric364 unique values
0 missing
Eig08_EA.ri.numeric356 unique values
0 missing
nRCONR2numeric3 unique values
0 missing
SM07_EAnumeric278 unique values
0 missing
SM02_AEA.ed.numeric126 unique values
0 missing
SpMin3_Bh.p.numeric225 unique values
0 missing
SRW08numeric355 unique values
0 missing
Eig08_EAnumeric321 unique values
0 missing
SM02_AEA.dm.numeric321 unique values
0 missing
MWC04numeric235 unique values
0 missing
Ramnumeric10 unique values
0 missing
SM03_EAnumeric11 unique values
0 missing
ATSC5inumeric564 unique values
0 missing
SM05_AEA.bo.numeric338 unique values
0 missing
SM03_EA.bo.numeric66 unique values
0 missing
Eig08_AEA.ri.numeric362 unique values
0 missing
SM02_EA.ri.numeric375 unique values
0 missing
P_VSA_m_3numeric58 unique values
0 missing
Svnumeric546 unique values
0 missing
X1Madnumeric683 unique values
0 missing
SpAD_AEA.ed.numeric587 unique values
0 missing
ATSC6inumeric602 unique values
0 missing
SpMax7_Bh.s.numeric380 unique values
0 missing
GGI3numeric136 unique values
0 missing
Eig04_EAnumeric345 unique values
0 missing
SM12_AEA.bo.numeric345 unique values
0 missing
Eig14_AEA.ri.numeric526 unique values
0 missing
BBInumeric40 unique values
0 missing
MPC02numeric40 unique values
0 missing
SM02_EAnumeric40 unique values
0 missing
SM04_EA.ri.numeric435 unique values
0 missing
GGI8numeric300 unique values
0 missing
Polnumeric38 unique values
0 missing
SpAD_AEA.ri.numeric749 unique values
0 missing
MPC03numeric48 unique values
0 missing
Eig03_AEA.ed.numeric296 unique values
0 missing
Eig06_EA.ri.numeric424 unique values
0 missing
C.041numeric2 unique values
0 missing
SpAD_EAnumeric583 unique values
0 missing
P_VSA_e_5numeric35 unique values
0 missing
Eig04_AEA.ri.numeric415 unique values
0 missing
X1Kupnumeric649 unique values
0 missing
SRW04numeric87 unique values
0 missing
SM07_AEA.bo.numeric379 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
801
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.08
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.63
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
-0.19
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.89
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.11
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
-0.28
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.88
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.22
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
4.69
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.1
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
171.17
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
0.99
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
98.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.22
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.19
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.58
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.07
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.18
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
68.93
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.34
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.54
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
3.16
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
0.67
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
15.1
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.6
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.12
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.18
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4552
0 runs - estimation_procedure: 50 times Clustering
Define a new task