Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649

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: CHEMBL2649 (TID: 10575), and it has 167 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)numeric39 unique values
0 missing
molecule_id (row identifier)nominal167 unique values
0 missing
NNRSnumeric6 unique values
0 missing
Rbridnumeric4 unique values
0 missing
RCInumeric8 unique values
0 missing
RFDnumeric8 unique values
0 missing
GGI10numeric52 unique values
0 missing
nCrsnumeric6 unique values
0 missing
SaasCnumeric151 unique values
0 missing
SpMax2_Bh.m.numeric53 unique values
0 missing
AACnumeric95 unique values
0 missing
IC0numeric95 unique values
0 missing
CATS2D_07_LLnumeric21 unique values
0 missing
MATS2mnumeric97 unique values
0 missing
BIC5numeric68 unique values
0 missing
P_VSA_s_1numeric3 unique values
0 missing
D.Dtr09numeric17 unique values
0 missing
nR09numeric3 unique values
0 missing
nCIRnumeric7 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_04_DLnumeric8 unique values
0 missing
GATS1pnumeric94 unique values
0 missing
IDDEnumeric74 unique values
0 missing
PDInumeric67 unique values
0 missing
SM04_EA.bo.numeric87 unique values
0 missing
ATS2snumeric122 unique values
0 missing
ATSC3enumeric114 unique values
0 missing
P_VSA_s_5numeric7 unique values
0 missing
ATSC3snumeric143 unique values
0 missing
piPC02numeric50 unique values
0 missing
SM02_EA.bo.numeric50 unique values
0 missing
Eig11_AEA.bo.numeric44 unique values
0 missing
PW5numeric38 unique values
0 missing
Eig11_EA.bo.numeric47 unique values
0 missing
ATS8snumeric137 unique values
0 missing
SRW09numeric20 unique values
0 missing
Psi_e_Anumeric106 unique values
0 missing
Psi_i_Anumeric106 unique values
0 missing
SpAD_EA.bo.numeric122 unique values
0 missing
PW4numeric44 unique values
0 missing
SM06_EA.bo.numeric88 unique values
0 missing
C.001numeric4 unique values
0 missing
X2numeric98 unique values
0 missing
GNarnumeric50 unique values
0 missing
X0Anumeric40 unique values
0 missing
Eta_Fnumeric153 unique values
0 missing
ON0numeric58 unique values
0 missing
ATS3snumeric132 unique values
0 missing
Eig09_AEA.bo.numeric63 unique values
0 missing
Eig09_EA.bo.numeric67 unique values
0 missing
ATSC7enumeric140 unique values
0 missing
ATS4snumeric142 unique values
0 missing
X0numeric60 unique values
0 missing
CATS2D_05_AAnumeric7 unique values
0 missing
SM05_EA.bo.numeric68 unique values
0 missing
nS..O.2numeric2 unique values
0 missing
SpMin5_Bh.p.numeric78 unique values
0 missing
SpMax8_Bh.s.numeric110 unique values
0 missing
ATSC5enumeric138 unique values
0 missing
SM02_AEA.bo.numeric64 unique values
0 missing
S1Knumeric107 unique values
0 missing
nCICnumeric5 unique values
0 missing
TRSnumeric10 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
167
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.
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
0.38
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.92
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
-0.21
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.81
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.54
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
-0.69
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.27
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.5
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
44.18
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.01
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
70.7
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
2.47
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
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.13
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.47
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.32
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
1.16
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
37.97
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.15
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.48
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
0.97
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
2.46
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
6.63
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.31
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.52
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.22
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-CHEMBL2649
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2649
0 runs - estimation_procedure: 50 times Clustering
Define a new task