Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452

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: CHEMBL2452 (TID: 10230), and it has 19 rows and 227 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.

229 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal19 unique values
0 missing
Eig10_EAnumeric10 unique values
0 missing
Eig10_EA.bo.numeric11 unique values
0 missing
Eig10_EA.ed.numeric10 unique values
0 missing
Eig10_EA.ri.numeric12 unique values
0 missing
Eig14_EA.bo.numeric10 unique values
0 missing
SM04_AEA.dm.numeric10 unique values
0 missing
SM05_AEA.ri.numeric10 unique values
0 missing
MATS1inumeric16 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_05_PNnumeric2 unique values
0 missing
C.001numeric5 unique values
0 missing
GATS3inumeric15 unique values
0 missing
H.046numeric6 unique values
0 missing
NsCH3numeric5 unique values
0 missing
P_VSA_LogP_1numeric5 unique values
0 missing
SsCH3numeric12 unique values
0 missing
JGI3numeric10 unique values
0 missing
MATS3pnumeric16 unique values
0 missing
NssCH2numeric5 unique values
0 missing
MATS6mnumeric16 unique values
0 missing
GATS6mnumeric16 unique values
0 missing
C.008numeric3 unique values
0 missing
GATS5enumeric16 unique values
0 missing
GATS5snumeric16 unique values
0 missing
MATS3enumeric16 unique values
0 missing
MATS4snumeric16 unique values
0 missing
MATS6inumeric16 unique values
0 missing
AACnumeric14 unique values
0 missing
AECCnumeric12 unique values
0 missing
ALOGPnumeric16 unique values
0 missing
ALOGP2numeric16 unique values
0 missing
AMRnumeric16 unique values
0 missing
AMWnumeric15 unique values
0 missing
ARRnumeric9 unique values
0 missing
ATS1enumeric16 unique values
0 missing
ATS1inumeric16 unique values
0 missing
ATS1mnumeric16 unique values
0 missing
ATS1pnumeric16 unique values
0 missing
ATS1snumeric16 unique values
0 missing
ATS1vnumeric16 unique values
0 missing
ATS2enumeric16 unique values
0 missing
ATS2inumeric16 unique values
0 missing
ATS2mnumeric16 unique values
0 missing
ATS2pnumeric15 unique values
0 missing
ATS2snumeric16 unique values
0 missing
ATS2vnumeric16 unique values
0 missing
ATS3enumeric15 unique values
0 missing
ATS3inumeric14 unique values
0 missing
ATS3mnumeric16 unique values
0 missing
ATS3pnumeric16 unique values
0 missing
ATS3snumeric16 unique values
0 missing
ATS3vnumeric16 unique values
0 missing
ATS4enumeric16 unique values
0 missing
ATS4inumeric16 unique values
0 missing
ATS4mnumeric16 unique values
0 missing
ATS4pnumeric16 unique values
0 missing
ATS4snumeric16 unique values
0 missing
ATS4vnumeric16 unique values
0 missing
ATS5enumeric16 unique values
0 missing
ATS5inumeric16 unique values
0 missing
ATS5mnumeric15 unique values
0 missing
ATS5pnumeric16 unique values
0 missing
ATS5snumeric16 unique values
0 missing
ATS5vnumeric16 unique values
0 missing
ATS6enumeric16 unique values
0 missing
ATS6inumeric16 unique values
0 missing
ATS6mnumeric16 unique values
0 missing
ATS6pnumeric16 unique values
0 missing
ATS6snumeric16 unique values
0 missing
ATS6vnumeric16 unique values
0 missing
ATS7enumeric16 unique values
0 missing
ATS7inumeric16 unique values
0 missing
ATS7mnumeric16 unique values
0 missing
ATS7pnumeric16 unique values
0 missing
ATS7snumeric16 unique values
0 missing
ATS7vnumeric16 unique values
0 missing
ATS8enumeric15 unique values
0 missing
ATS8inumeric15 unique values
0 missing
ATS8mnumeric15 unique values
0 missing
ATS8pnumeric15 unique values
0 missing
ATS8snumeric15 unique values
0 missing
ATS8vnumeric15 unique values
0 missing
ATSC1enumeric15 unique values
0 missing
ATSC1inumeric16 unique values
0 missing
ATSC1mnumeric16 unique values
0 missing
ATSC1pnumeric16 unique values
0 missing
ATSC1snumeric16 unique values
0 missing
ATSC1vnumeric16 unique values
0 missing
ATSC2enumeric16 unique values
0 missing
ATSC2inumeric15 unique values
0 missing
ATSC2mnumeric16 unique values
0 missing
ATSC2pnumeric16 unique values
0 missing
ATSC2snumeric16 unique values
0 missing
ATSC2vnumeric16 unique values
0 missing
ATSC3enumeric16 unique values
0 missing
ATSC3inumeric16 unique values
0 missing
ATSC3mnumeric16 unique values
0 missing
ATSC3pnumeric16 unique values
0 missing
ATSC3snumeric16 unique values
0 missing
ATSC3vnumeric16 unique values
0 missing
ATSC4enumeric16 unique values
0 missing
ATSC4inumeric16 unique values
0 missing
ATSC4mnumeric16 unique values
0 missing
ATSC4pnumeric16 unique values
0 missing
ATSC4snumeric16 unique values
0 missing
ATSC4vnumeric16 unique values
0 missing
ATSC5enumeric16 unique values
0 missing
ATSC5inumeric16 unique values
0 missing
ATSC5mnumeric16 unique values
0 missing
ATSC5pnumeric16 unique values
0 missing
ATSC5snumeric16 unique values
0 missing
ATSC5vnumeric16 unique values
0 missing
ATSC6enumeric16 unique values
0 missing
ATSC6inumeric16 unique values
0 missing
ATSC6mnumeric16 unique values
0 missing
ATSC6pnumeric16 unique values
0 missing
ATSC6snumeric16 unique values
0 missing
ATSC6vnumeric16 unique values
0 missing
ATSC7enumeric16 unique values
0 missing
ATSC7inumeric16 unique values
0 missing
ATSC7mnumeric16 unique values
0 missing
ATSC7pnumeric16 unique values
0 missing
ATSC7snumeric16 unique values
0 missing
ATSC7vnumeric16 unique values
0 missing
ATSC8enumeric15 unique values
0 missing
ATSC8inumeric14 unique values
0 missing
ATSC8mnumeric15 unique values
0 missing
ATSC8pnumeric15 unique values
0 missing
ATSC8snumeric15 unique values
0 missing
ATSC8vnumeric15 unique values
0 missing
BACnumeric12 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric14 unique values
0 missing
BIC1numeric12 unique values
0 missing
BIC2numeric12 unique values
0 missing
BIC3numeric12 unique values
0 missing
BIC4numeric12 unique values
0 missing
BIC5numeric12 unique values
0 missing
BIDnumeric12 unique values
0 missing
BLInumeric15 unique values
0 missing
BLTA96numeric15 unique values
0 missing
BLTD48numeric15 unique values
0 missing
BLTF96numeric15 unique values
0 missing
C.numeric12 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric4 unique values
0 missing
C.006numeric3 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_02_PPnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric4 unique values
0 missing
CATS2D_03_DLnumeric8 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric6 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric7 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
CATS2D_05_PLnumeric4 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_DPnumeric4 unique values
0 missing
CATS2D_06_LLnumeric8 unique values
0 missing
CATS2D_06_NLnumeric3 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
CATS2D_06_PNnumeric2 unique values
0 missing
CATS2D_06_PPnumeric2 unique values
0 missing
CATS2D_07_ALnumeric7 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_DPnumeric3 unique values
0 missing
CATS2D_07_LLnumeric8 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_07_PLnumeric4 unique values
0 missing
CATS2D_07_PPnumeric2 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric5 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
19
Number of instances (rows) of the dataset.
NumberOfFeatures
229
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
228
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
19
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.76
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
2.08
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
92.04
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.
Quartile3MeansOfNumericAtts
4.59
Third quartile of means 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
99.56
Percentage of numeric attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.08
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.44
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.86
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.36
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.
Quartile3StdDevOfNumericAtts
1.79
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
53.54
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.72
First quartile of kurtosis among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.42
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1.26
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
6.09
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.57
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-1.4
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.39
First quartile of standard deviation of attributes of the numeric type.
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
12.05
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.23
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
0.27
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.97
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.85
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
0.23
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.66
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.24
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2452
0 runs - estimation_procedure: 50 times Clustering
Define a new task