Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204

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: CHEMBL204 (TID: 11), and it has 5742 rows and 72 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.

74 features

pXC50 (target)numeric1387 unique values
0 missing
molecule_id (row identifier)nominal5742 unique values
0 missing
nRCONR2numeric5 unique values
0 missing
SpDiam_EA.ed.numeric2113 unique values
0 missing
Eig01_AEA.dm.numeric988 unique values
0 missing
SpMax_AEA.dm.numeric988 unique values
0 missing
Eig01_AEA.ed.numeric1033 unique values
0 missing
SpMax_AEA.ed.numeric1033 unique values
0 missing
SM12_EA.dm.numeric1301 unique values
0 missing
SM13_EA.dm.numeric852 unique values
0 missing
SpDiam_AEA.dm.numeric1005 unique values
0 missing
SM14_EA.dm.numeric1189 unique values
0 missing
SM15_EA.dm.numeric803 unique values
0 missing
Eig01_EA.ed.numeric1686 unique values
0 missing
SM10_AEA.dm.numeric1686 unique values
0 missing
SpMax_EA.ed.numeric1686 unique values
0 missing
CATS2D_06_DDnumeric26 unique values
0 missing
SM07_EA.dm.numeric939 unique values
0 missing
SM10_EA.dm.numeric1384 unique values
0 missing
Eig01_EA.dm.numeric336 unique values
0 missing
SpMax_EA.dm.numeric336 unique values
0 missing
SpDiam_EA.dm.numeric465 unique values
0 missing
SM05_EA.dm.numeric840 unique values
0 missing
SM09_EA.dm.numeric911 unique values
0 missing
Eig03_EA.dm.numeric349 unique values
0 missing
P_VSA_e_3numeric848 unique values
0 missing
NsssCHnumeric26 unique values
0 missing
F.082numeric4 unique values
0 missing
C.012numeric4 unique values
0 missing
nPyrrolidinesnumeric5 unique values
0 missing
Eig02_EA.dm.numeric374 unique values
0 missing
P_VSA_MR_2numeric935 unique values
0 missing
piPC06numeric1857 unique values
0 missing
P_VSA_LogP_2numeric1579 unique values
0 missing
SpDiam_EAnumeric786 unique values
0 missing
Eig04_EA.dm.numeric346 unique values
0 missing
P_VSA_i_4numeric1065 unique values
0 missing
Eig01_EA.bo.numeric987 unique values
0 missing
SM11_AEA.ri.numeric987 unique values
0 missing
SpMax_EA.bo.numeric987 unique values
0 missing
H.numeric275 unique values
0 missing
SM08_EA.dm.numeric1556 unique values
0 missing
Eig01_EAnumeric781 unique values
0 missing
SM09_AEA.bo.numeric781 unique values
0 missing
SpMax_EAnumeric781 unique values
0 missing
SpDiam_AEA.ed.numeric1395 unique values
0 missing
SpDiam_EA.bo.numeric1023 unique values
0 missing
SpMin3_Bh.s.numeric736 unique values
0 missing
CMC.50numeric2 unique values
0 missing
SM03_EA.dm.numeric392 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
SAdonnumeric369 unique values
0 missing
Eta_beta_Anumeric639 unique values
0 missing
CATS2D_02_AAnumeric15 unique values
0 missing
N.067numeric4 unique values
0 missing
SM04_EA.dm.numeric1712 unique values
0 missing
SM11_EA.dm.numeric895 unique values
0 missing
Eig03_EA.bo.numeric1148 unique values
0 missing
SM13_AEA.ri.numeric1148 unique values
0 missing
Hypnotic.80numeric2 unique values
0 missing
Eig01_AEA.bo.numeric805 unique values
0 missing
SpMax_AEA.bo.numeric805 unique values
0 missing
SM06_EA.dm.numeric1669 unique values
0 missing
Neoplastic.50numeric2 unique values
0 missing
SpMax5_Bh.i.numeric878 unique values
0 missing
Infective.50numeric2 unique values
0 missing
ATS7vnumeric1804 unique values
0 missing
SpMax1_Bh.s.numeric200 unique values
0 missing
SpMax6_Bh.v.numeric1037 unique values
0 missing
SpMax2_Bh.v.numeric488 unique values
0 missing
ATS8vnumeric1893 unique values
0 missing
Eig02_AEA.ed.numeric1090 unique values
0 missing
SpMax7_Bh.v.numeric1042 unique values
0 missing
P_VSA_LogP_6numeric327 unique values
0 missing
Show all 74 features

62 properties

NumberOfInstances
5742
Number of instances (rows) of the dataset.
NumberOfFeatures
74
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
73
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
0.01
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.36
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
1.1
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.16
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.87
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
0.25
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.04
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.58
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
305.38
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
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
133.92
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
6.7
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
98.65
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.07
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.12
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.35
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
14.58
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.09
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.07
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
114.98
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.02
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2
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
1.74
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
19.41
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
11.25
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.49
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.42
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.31
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-CHEMBL204
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL204
0 runs - estimation_procedure: 50 times Clustering
Define a new task