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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL3629 (TID: 10044), and it has 939 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)numeric166 unique values
0 missing
ATSC2pnumeric847 unique values
0 missing
SpMin3_Bh.m.numeric452 unique values
0 missing
D.Dtr06numeric836 unique values
0 missing
Eta_sh_pnumeric258 unique values
0 missing
SpMaxA_AEA.dm.numeric161 unique values
0 missing
ATSC4vnumeric896 unique values
0 missing
ATSC4pnumeric884 unique values
0 missing
nHnumeric43 unique values
0 missing
ATSC5vnumeric898 unique values
0 missing
SpMaxA_EA.dm.numeric132 unique values
0 missing
SpMin3_Bh.p.numeric396 unique values
0 missing
Mvnumeric181 unique values
0 missing
ICRnumeric477 unique values
0 missing
SM02_EA.dm.numeric340 unique values
0 missing
P_VSA_m_2numeric881 unique values
0 missing
AMWnumeric713 unique values
0 missing
ATSC3pnumeric872 unique values
0 missing
SpMin3_Bh.v.numeric409 unique values
0 missing
Eta_alpha_Anumeric110 unique values
0 missing
SpDiam_EA.ri.numeric416 unique values
0 missing
CATS2D_03_LLnumeric26 unique values
0 missing
SpMax2_Bh.i.numeric310 unique values
0 missing
GATS3pnumeric396 unique values
0 missing
SpMax_EA.ri.numeric413 unique values
0 missing
Eig01_EA.ri.numeric413 unique values
0 missing
DECCnumeric607 unique values
0 missing
X0Avnumeric167 unique values
0 missing
HVcpxnumeric606 unique values
0 missing
ATSC7pnumeric891 unique values
0 missing
ATSC1pnumeric803 unique values
0 missing
GATS8pnumeric482 unique values
0 missing
SpMin4_Bh.m.numeric488 unique values
0 missing
P_VSA_MR_8numeric24 unique values
0 missing
P_VSA_p_1numeric114 unique values
0 missing
CATS2D_04_AAnumeric9 unique values
0 missing
SpDiam_EA.dm.numeric108 unique values
0 missing
SM08_EA.dm.numeric309 unique values
0 missing
SpMin3_Bh.s.numeric475 unique values
0 missing
SM10_EA.dm.numeric253 unique values
0 missing
SM14_EA.dm.numeric217 unique values
0 missing
SM12_EA.dm.numeric239 unique values
0 missing
SpMax_EA.dm.numeric95 unique values
0 missing
Eig01_EA.dm.numeric95 unique values
0 missing
NtNnumeric3 unique values
0 missing
SM06_EA.dm.numeric355 unique values
0 missing
nArCNnumeric2 unique values
0 missing
SpMax_AEA.dm.numeric442 unique values
0 missing
SpDiam_AEA.dm.numeric444 unique values
0 missing
Eig01_AEA.dm.numeric442 unique values
0 missing
MAXDPnumeric820 unique values
0 missing
N.numeric148 unique values
0 missing
n135.Triazinesnumeric2 unique values
0 missing
StNnumeric120 unique values
0 missing
ATSC3vnumeric892 unique values
0 missing
Mpnumeric177 unique values
0 missing
N.073numeric5 unique values
0 missing
AECCnumeric650 unique values
0 missing
ATSC1vnumeric818 unique values
0 missing
N.074numeric4 unique values
0 missing
ATSC5pnumeric884 unique values
0 missing
MATS7enumeric501 unique values
0 missing
P_VSA_LogP_3numeric194 unique values
0 missing
molecule_id (row identifier)nominal939 unique values
0 missing
NtsCnumeric4 unique values
0 missing
nTBnumeric3 unique values
0 missing
nCspnumeric4 unique values
0 missing
GATS3vnumeric362 unique values
0 missing
nArNHRnumeric3 unique values
0 missing
SpMAD_AEA.dm.numeric241 unique values
0 missing
StsCnumeric120 unique values
0 missing
SM04_EA.dm.numeric383 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
939
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.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.61
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.53
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.89
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.
Quartile1SkewnessOfNumericAtts
0.33
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.19
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
1.64
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.83
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.73
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.78
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
3.66
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
6.36
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
1.97
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.29
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.45
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
13.01
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.08
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
73.03
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
218.27
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
6.65
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
132.72
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
5.81
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
1.11
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
6.16
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.82
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.05
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.56
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3629
0 runs - estimation_procedure: 50 times Clustering
Define a new task

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