Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149

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: CHEMBL1255149 (TID: 103560), and it has 142 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)numeric115 unique values
0 missing
molecule_id (row identifier)nominal142 unique values
0 missing
GATS1enumeric90 unique values
0 missing
P_VSA_LogP_6numeric20 unique values
0 missing
SpMin2_Bh.s.numeric44 unique values
0 missing
ATSC5mnumeric134 unique values
0 missing
Eig03_AEA.ed.numeric63 unique values
0 missing
X5vnumeric128 unique values
0 missing
P_VSA_s_3numeric84 unique values
0 missing
ATS6mnumeric121 unique values
0 missing
Eig03_EA.ed.numeric72 unique values
0 missing
SM12_AEA.dm.numeric72 unique values
0 missing
Eig09_AEA.ed.numeric68 unique values
0 missing
C.008numeric4 unique values
0 missing
SM07_EA.ri.numeric127 unique values
0 missing
CATS2D_03_ALnumeric19 unique values
0 missing
C.003numeric4 unique values
0 missing
SpMin3_Bh.s.numeric62 unique values
0 missing
ATS5pnumeric119 unique values
0 missing
ATSC5vnumeric133 unique values
0 missing
ATS4snumeric117 unique values
0 missing
MATS8inumeric116 unique values
0 missing
F.084numeric5 unique values
0 missing
nCrtnumeric4 unique values
0 missing
nCtnumeric5 unique values
0 missing
SpMax2_Bh.s.numeric45 unique values
0 missing
ATSC7mnumeric134 unique values
0 missing
GGI3numeric66 unique values
0 missing
SM05_EA.ri.numeric119 unique values
0 missing
SM06_EA.ri.numeric121 unique values
0 missing
SM08_EA.ri.numeric120 unique values
0 missing
SpMAD_AEA.ed.numeric60 unique values
0 missing
ATSC7vnumeric133 unique values
0 missing
Eig05_AEA.ri.numeric110 unique values
0 missing
MAXDPnumeric125 unique values
0 missing
ATSC4pnumeric134 unique values
0 missing
SpMAD_EA.ed.numeric84 unique values
0 missing
ATSC4inumeric125 unique values
0 missing
SaaaCnumeric39 unique values
0 missing
SM11_EA.ri.numeric121 unique values
0 missing
SM12_EA.ri.numeric131 unique values
0 missing
SM13_EA.ri.numeric133 unique values
0 missing
SM14_EA.ri.numeric133 unique values
0 missing
ATSC8enumeric129 unique values
0 missing
ATSC3inumeric117 unique values
0 missing
ATSC8snumeric134 unique values
0 missing
ATSC6inumeric133 unique values
0 missing
Eig01_EA.bo.numeric35 unique values
0 missing
SM11_AEA.ri.numeric35 unique values
0 missing
SpDiam_EA.bo.numeric35 unique values
0 missing
SpMax_EA.bo.numeric35 unique values
0 missing
X4vnumeric133 unique values
0 missing
Eta_beta_Anumeric73 unique values
0 missing
P_VSA_p_1numeric49 unique values
0 missing
ATS4vnumeric117 unique values
0 missing
SM09_EA.ri.numeric118 unique values
0 missing
NaaaCnumeric2 unique values
0 missing
ATSC5inumeric133 unique values
0 missing
SsFnumeric74 unique values
0 missing
ATSC7inumeric130 unique values
0 missing
MATS7inumeric111 unique values
0 missing
SpMax1_Bh.s.numeric27 unique values
0 missing
Eig13_AEA.ed.numeric57 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
142
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
0.44
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.72
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
-0.15
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.54
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.95
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
-0.19
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.62
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.56
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
3.06
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.04
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
339.5
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
-0.38
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
10.42
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.85
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
0.88
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.35
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
65.15
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.13
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.25
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
2.06
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
-0.56
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
15.2
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.64
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.17
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.24
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-CHEMBL1255149
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1255149
0 runs - estimation_procedure: 50 times Clustering
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