Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128

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: CHEMBL1743128 (TID: 104069), and it has 26 rows and 123 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.

125 features

pXC50 (target)numeric18 unique values
0 missing
molecule_id (row identifier)nominal26 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
P_VSA_s_6numeric22 unique values
0 missing
GATS7mnumeric25 unique values
0 missing
MATS4mnumeric22 unique values
0 missing
SdssCnumeric22 unique values
0 missing
Eig11_AEA.bo.numeric25 unique values
0 missing
ALOGP2numeric26 unique values
0 missing
DELSnumeric26 unique values
0 missing
SAaccnumeric22 unique values
0 missing
SAdonnumeric17 unique values
0 missing
Yindexnumeric23 unique values
0 missing
SpMax2_Bh.m.numeric23 unique values
0 missing
ATSC4snumeric26 unique values
0 missing
MATS7mnumeric26 unique values
0 missing
ATS1snumeric25 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
Eig11_EA.bo.numeric26 unique values
0 missing
Eig08_AEA.bo.numeric26 unique values
0 missing
Eig09_AEA.dm.numeric26 unique values
0 missing
Eig06_AEA.bo.numeric25 unique values
0 missing
MATS2inumeric22 unique values
0 missing
SpMaxA_AEA.dm.numeric20 unique values
0 missing
Eig10_AEA.dm.numeric26 unique values
0 missing
AACnumeric24 unique values
0 missing
AECCnumeric24 unique values
0 missing
ALOGPnumeric26 unique values
0 missing
AMRnumeric26 unique values
0 missing
AMWnumeric24 unique values
0 missing
ARRnumeric14 unique values
0 missing
ATS1enumeric24 unique values
0 missing
ATS1inumeric24 unique values
0 missing
ATS1mnumeric24 unique values
0 missing
ATS1pnumeric24 unique values
0 missing
ATS1vnumeric24 unique values
0 missing
ATS2enumeric24 unique values
0 missing
ATS2inumeric24 unique values
0 missing
ATS2mnumeric23 unique values
0 missing
ATS2pnumeric24 unique values
0 missing
ATS2snumeric26 unique values
0 missing
ATS2vnumeric24 unique values
0 missing
ATS3enumeric25 unique values
0 missing
ATS3inumeric25 unique values
0 missing
ATS3mnumeric26 unique values
0 missing
ATS3pnumeric25 unique values
0 missing
ATS3snumeric26 unique values
0 missing
ATS3vnumeric26 unique values
0 missing
ATS4enumeric26 unique values
0 missing
ATS4inumeric26 unique values
0 missing
ATS4mnumeric26 unique values
0 missing
ATS4pnumeric26 unique values
0 missing
ATS4snumeric26 unique values
0 missing
ATS4vnumeric26 unique values
0 missing
ATS5enumeric26 unique values
0 missing
ATS5inumeric26 unique values
0 missing
ATS5mnumeric26 unique values
0 missing
ATS5pnumeric26 unique values
0 missing
ATS5snumeric26 unique values
0 missing
ATS5vnumeric26 unique values
0 missing
ATS6enumeric26 unique values
0 missing
ATS6inumeric25 unique values
0 missing
ATS6mnumeric26 unique values
0 missing
ATS6pnumeric26 unique values
0 missing
ATS6snumeric26 unique values
0 missing
ATS6vnumeric26 unique values
0 missing
ATS7enumeric25 unique values
0 missing
ATS7inumeric25 unique values
0 missing
ATS7mnumeric26 unique values
0 missing
ATS7pnumeric26 unique values
0 missing
ATS7snumeric25 unique values
0 missing
ATS7vnumeric26 unique values
0 missing
ATS8enumeric26 unique values
0 missing
ATS8inumeric26 unique values
0 missing
ATS8mnumeric26 unique values
0 missing
ATS8pnumeric26 unique values
0 missing
ATS8snumeric26 unique values
0 missing
ATS8vnumeric25 unique values
0 missing
ATSC1enumeric24 unique values
0 missing
ATSC1inumeric23 unique values
0 missing
ATSC1mnumeric24 unique values
0 missing
ATSC1pnumeric24 unique values
0 missing
ATSC1snumeric26 unique values
0 missing
ATSC1vnumeric24 unique values
0 missing
ATSC2enumeric24 unique values
0 missing
ATSC2inumeric24 unique values
0 missing
ATSC2mnumeric24 unique values
0 missing
ATSC2pnumeric24 unique values
0 missing
ATSC2snumeric26 unique values
0 missing
ATSC2vnumeric24 unique values
0 missing
ATSC3enumeric25 unique values
0 missing
ATSC3inumeric26 unique values
0 missing
ATSC3mnumeric26 unique values
0 missing
ATSC3pnumeric26 unique values
0 missing
ATSC3snumeric26 unique values
0 missing
ATSC3vnumeric26 unique values
0 missing
ATSC4enumeric25 unique values
0 missing
ATSC4inumeric26 unique values
0 missing
ATSC4mnumeric26 unique values
0 missing
ATSC4pnumeric26 unique values
0 missing
ATSC4vnumeric26 unique values
0 missing
ATSC5enumeric26 unique values
0 missing
ATSC5inumeric26 unique values
0 missing
ATSC5mnumeric26 unique values
0 missing
ATSC5pnumeric26 unique values
0 missing
ATSC5snumeric26 unique values
0 missing
ATSC5vnumeric26 unique values
0 missing
ATSC6enumeric26 unique values
0 missing
ATSC6inumeric26 unique values
0 missing
ATSC6mnumeric26 unique values
0 missing
ATSC6pnumeric26 unique values
0 missing
ATSC6snumeric26 unique values
0 missing
ATSC6vnumeric26 unique values
0 missing
ATSC7enumeric26 unique values
0 missing
ATSC7inumeric26 unique values
0 missing
ATSC7mnumeric26 unique values
0 missing
ATSC7pnumeric26 unique values
0 missing
ATSC7snumeric26 unique values
0 missing
ATSC7vnumeric26 unique values
0 missing
ATSC8enumeric26 unique values
0 missing
ATSC8inumeric26 unique values
0 missing
ATSC8mnumeric26 unique values
0 missing
ATSC8pnumeric26 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
26
Number of instances (rows) of the dataset.
NumberOfFeatures
125
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
124
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
4.81
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.64
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
0.01
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.38
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
6.5
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
-0.01
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.66
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.45
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
7.73
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.55
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
202
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
-0.12
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
99.2
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
12.78
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.17
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.8
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.92
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.31
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
70.51
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.98
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
5.48
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
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
-0.29
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
18.27
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.39
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.33
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.28
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-CHEMBL1743128
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1743128
0 runs - estimation_procedure: 50 times Clustering
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