Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL221 (TID: 96), and it has 2042 rows and 70 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.

72 features

pXC50 (target)numeric663 unique values
0 missing
molecule_id (row identifier)nominal2042 unique values
0 missing
P_VSA_s_1numeric9 unique values
0 missing
nS..O.2numeric3 unique values
0 missing
SpMax2_Bh.i.numeric314 unique values
0 missing
Eig01_AEA.bo.numeric370 unique values
0 missing
SpMax_AEA.bo.numeric370 unique values
0 missing
Eig02_EA.bo.numeric683 unique values
0 missing
SM12_AEA.ri.numeric683 unique values
0 missing
GATS2mnumeric546 unique values
0 missing
SpMax4_Bh.v.numeric654 unique values
0 missing
SpDiam_EA.bo.numeric407 unique values
0 missing
SpMax4_Bh.p.numeric676 unique values
0 missing
JGI4numeric59 unique values
0 missing
SpMin1_Bh.i.numeric207 unique values
0 missing
Eig02_AEA.ed.numeric561 unique values
0 missing
GATS6snumeric951 unique values
0 missing
C.016numeric9 unique values
0 missing
MATS1mnumeric317 unique values
0 missing
SpMax3_Bh.e.numeric471 unique values
0 missing
Eig01_EA.bo.numeric399 unique values
0 missing
SM11_AEA.ri.numeric399 unique values
0 missing
SpMax_EA.bo.numeric399 unique values
0 missing
SM05_EA.dm.numeric115 unique values
0 missing
D.Dtr05numeric656 unique values
0 missing
SM06_EA.dm.numeric344 unique values
0 missing
SM08_EA.dm.numeric309 unique values
0 missing
SM10_EA.dm.numeric289 unique values
0 missing
SpMax2_Bh.v.numeric380 unique values
0 missing
SM04_EA.dm.numeric396 unique values
0 missing
SpMax3_Bh.p.numeric547 unique values
0 missing
SM06_EA.bo.numeric799 unique values
0 missing
S.110numeric3 unique values
0 missing
NddssSnumeric3 unique values
0 missing
SM07_EA.dm.numeric125 unique values
0 missing
SM09_EA.dm.numeric124 unique values
0 missing
NdsCHnumeric9 unique values
0 missing
Eig02_EA.ed.numeric671 unique values
0 missing
SM11_AEA.dm.numeric671 unique values
0 missing
SM15_EA.bo.numeric861 unique values
0 missing
Eig01_AEA.dm.numeric397 unique values
0 missing
SpDiam_AEA.dm.numeric398 unique values
0 missing
SpMax_AEA.dm.numeric397 unique values
0 missing
SpMax1_Bh.m.numeric330 unique values
0 missing
Eig11_EA.bo.numeric815 unique values
0 missing
P_VSA_p_2numeric513 unique values
0 missing
SM02_EA.dm.numeric376 unique values
0 missing
SM03_EA.dm.numeric79 unique values
0 missing
SM14_EA.bo.numeric877 unique values
0 missing
SpMax3_Bh.i.numeric476 unique values
0 missing
GATS3snumeric723 unique values
0 missing
SM13_EA.dm.numeric123 unique values
0 missing
SpMax2_Bh.e.numeric361 unique values
0 missing
MATS3snumeric402 unique values
0 missing
SpMax3_Bh.m.numeric597 unique values
0 missing
SM11_EA.dm.numeric123 unique values
0 missing
SM15_EA.dm.numeric120 unique values
0 missing
SddssSnumeric604 unique values
0 missing
SdOnumeric1489 unique values
0 missing
SM13_EA.bo.numeric888 unique values
0 missing
SpMin4_Bh.e.numeric616 unique values
0 missing
SpMin2_Bh.i.numeric335 unique values
0 missing
SpDiam_EA.ed.numeric744 unique values
0 missing
MATS3inumeric457 unique values
0 missing
CATS2D_05_DLnumeric14 unique values
0 missing
nPyrrolidinesnumeric2 unique values
0 missing
MATS2mnumeric417 unique values
0 missing
Rperimnumeric37 unique values
0 missing
SM07_EA.bo.numeric825 unique values
0 missing
SpMax2_Bh.m.numeric567 unique values
0 missing
Eig01_AEA.ri.numeric478 unique values
0 missing
SpMax_AEA.ri.numeric478 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
2042
Number of instances (rows) of the dataset.
NumberOfFeatures
72
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
71
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.25
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
6.4
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
7.08
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.26
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.19
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.19
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
1.54
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.04
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.16
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4
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.
MeanStdDevOfNumericAtts
3.66
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.51
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.37
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.51
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
93.67
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.28
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
102.45
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
4.63
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
98.61
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.61
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.09
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
9.05
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.
Quartile3SkewnessOfNumericAtts
0.67
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
118.11
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.5
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.62
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL221
0 runs - estimation_procedure: 50 times Clustering
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