Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607

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: CHEMBL3607 (TID: 11762), and it has 93 rows and 64 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.

66 features

pXC50 (target)numeric58 unique values
0 missing
molecule_id (row identifier)nominal93 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_NLnumeric5 unique values
0 missing
N.numeric51 unique values
0 missing
CATS2D_03_NLnumeric5 unique values
0 missing
CATS2D_05_NLnumeric5 unique values
0 missing
GATS4enumeric75 unique values
0 missing
nCrtnumeric3 unique values
0 missing
nPyrrolidinesnumeric2 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric22 unique values
0 missing
CATS2D_04_LLnumeric17 unique values
0 missing
CATS2D_07_DLnumeric8 unique values
0 missing
GATS6snumeric77 unique values
0 missing
BLTA96numeric73 unique values
0 missing
BLTD48numeric73 unique values
0 missing
BLTF96numeric72 unique values
0 missing
MLOGPnumeric73 unique values
0 missing
C.015numeric3 unique values
0 missing
NdCH2numeric3 unique values
0 missing
nR.Cpnumeric3 unique values
0 missing
SdCH2numeric26 unique values
0 missing
P_VSA_e_3numeric21 unique values
0 missing
SpDiam_EA.ri.numeric63 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
C.003numeric4 unique values
0 missing
GATS4snumeric83 unique values
0 missing
NsssCHnumeric5 unique values
0 missing
ATSC5vnumeric88 unique values
0 missing
ATSC6vnumeric88 unique values
0 missing
CATS2D_03_LLnumeric19 unique values
0 missing
CATS2D_05_LLnumeric17 unique values
0 missing
CATS2D_08_DLnumeric8 unique values
0 missing
GATS2snumeric69 unique values
0 missing
MATS4snumeric76 unique values
0 missing
Hynumeric63 unique values
0 missing
SpMin1_Bh.s.numeric58 unique values
0 missing
C.017numeric3 unique values
0 missing
nR.Ctnumeric3 unique values
0 missing
Eig01_EA.ri.numeric57 unique values
0 missing
SpMax_EA.ri.numeric57 unique values
0 missing
ATS5enumeric85 unique values
0 missing
ATS5inumeric87 unique values
0 missing
ATS6inumeric82 unique values
0 missing
ATSC4vnumeric87 unique values
0 missing
CATS2D_01_LLnumeric21 unique values
0 missing
MATS4enumeric78 unique values
0 missing
nCtnumeric4 unique values
0 missing
SssNHnumeric47 unique values
0 missing
Hypertens.50numeric2 unique values
0 missing
CATS2D_07_ALnumeric7 unique values
0 missing
ATSC3pnumeric83 unique values
0 missing
ATSC4pnumeric88 unique values
0 missing
nNnumeric6 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_NLnumeric4 unique values
0 missing
N.067numeric2 unique values
0 missing
nRNHRnumeric2 unique values
0 missing
SpMin3_Bh.e.numeric77 unique values
0 missing
SsOHnumeric84 unique values
0 missing
ATSC5inumeric82 unique values
0 missing
SM13_EA.ri.numeric84 unique values
0 missing
SM14_EA.ri.numeric80 unique values
0 missing
SM15_EA.ri.numeric83 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
93
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
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
0.71
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.69
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
0.38
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.6
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.15
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
0.53
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.72
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.95
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
5.33
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.8
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
42.51
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
0.26
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
98.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.8
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.66
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.62
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.06
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.99
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
25.01
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.25
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.25
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
0.43
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
-0.37
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
3.81
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.28
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.38
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.49
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-CHEMBL3607
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3607
0 runs - estimation_procedure: 50 times Clustering
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