Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912

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: CHEMBL2912 (TID: 11539), and it has 46 rows and 177 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.

179 features

pXC50 (target)numeric38 unique values
0 missing
molecule_id (row identifier)nominal46 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_04_NLnumeric5 unique values
0 missing
GATS3snumeric43 unique values
0 missing
MATS1inumeric39 unique values
0 missing
GATS1inumeric40 unique values
0 missing
ARRnumeric26 unique values
0 missing
Mvnumeric34 unique values
0 missing
CATS2D_05_NLnumeric5 unique values
0 missing
SpMAD_EA.bo.numeric37 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_03_NLnumeric5 unique values
0 missing
MATS1pnumeric37 unique values
0 missing
AACnumeric37 unique values
0 missing
AECCnumeric39 unique values
0 missing
ALOGPnumeric42 unique values
0 missing
ALOGP2numeric42 unique values
0 missing
AMRnumeric42 unique values
0 missing
AMWnumeric40 unique values
0 missing
ATS1enumeric39 unique values
0 missing
ATS1inumeric39 unique values
0 missing
ATS1mnumeric41 unique values
0 missing
ATS1pnumeric40 unique values
0 missing
ATS1snumeric43 unique values
0 missing
ATS1vnumeric38 unique values
0 missing
ATS2enumeric39 unique values
0 missing
ATS2inumeric42 unique values
0 missing
ATS2mnumeric42 unique values
0 missing
ATS2pnumeric42 unique values
0 missing
ATS2snumeric38 unique values
0 missing
ATS2vnumeric41 unique values
0 missing
ATS3enumeric42 unique values
0 missing
ATS3inumeric42 unique values
0 missing
ATS3mnumeric43 unique values
0 missing
ATS3pnumeric42 unique values
0 missing
ATS3snumeric42 unique values
0 missing
ATS3vnumeric40 unique values
0 missing
ATS4enumeric41 unique values
0 missing
ATS4inumeric42 unique values
0 missing
ATS4mnumeric42 unique values
0 missing
ATS4pnumeric42 unique values
0 missing
ATS4snumeric46 unique values
0 missing
ATS4vnumeric41 unique values
0 missing
ATS5enumeric45 unique values
0 missing
ATS5inumeric42 unique values
0 missing
ATS5mnumeric46 unique values
0 missing
ATS5pnumeric43 unique values
0 missing
ATS5snumeric44 unique values
0 missing
ATS5vnumeric45 unique values
0 missing
ATS6enumeric46 unique values
0 missing
ATS6inumeric46 unique values
0 missing
ATS6mnumeric45 unique values
0 missing
ATS6pnumeric45 unique values
0 missing
ATS6snumeric42 unique values
0 missing
ATS6vnumeric46 unique values
0 missing
ATS7enumeric46 unique values
0 missing
ATS7inumeric43 unique values
0 missing
ATS7mnumeric44 unique values
0 missing
ATS7pnumeric46 unique values
0 missing
ATS7snumeric46 unique values
0 missing
ATS7vnumeric45 unique values
0 missing
ATS8enumeric45 unique values
0 missing
ATS8inumeric43 unique values
0 missing
ATS8mnumeric45 unique values
0 missing
ATS8pnumeric45 unique values
0 missing
ATS8snumeric41 unique values
0 missing
ATS8vnumeric46 unique values
0 missing
ATSC1enumeric35 unique values
0 missing
ATSC1inumeric41 unique values
0 missing
ATSC1mnumeric42 unique values
0 missing
ATSC1pnumeric42 unique values
0 missing
ATSC1snumeric43 unique values
0 missing
ATSC1vnumeric42 unique values
0 missing
ATSC2enumeric38 unique values
0 missing
ATSC2inumeric41 unique values
0 missing
ATSC2mnumeric42 unique values
0 missing
ATSC2pnumeric42 unique values
0 missing
ATSC2snumeric44 unique values
0 missing
ATSC2vnumeric42 unique values
0 missing
ATSC3enumeric42 unique values
0 missing
ATSC3inumeric43 unique values
0 missing
ATSC3mnumeric43 unique values
0 missing
ATSC3pnumeric43 unique values
0 missing
ATSC3snumeric44 unique values
0 missing
ATSC3vnumeric42 unique values
0 missing
ATSC4enumeric44 unique values
0 missing
ATSC4inumeric43 unique values
0 missing
ATSC4mnumeric44 unique values
0 missing
ATSC4pnumeric44 unique values
0 missing
ATSC4snumeric46 unique values
0 missing
ATSC4vnumeric43 unique values
0 missing
ATSC5enumeric44 unique values
0 missing
ATSC5inumeric44 unique values
0 missing
ATSC5mnumeric46 unique values
0 missing
ATSC5pnumeric46 unique values
0 missing
ATSC5snumeric46 unique values
0 missing
ATSC5vnumeric46 unique values
0 missing
ATSC6enumeric46 unique values
0 missing
ATSC6inumeric46 unique values
0 missing
ATSC6mnumeric46 unique values
0 missing
ATSC6pnumeric46 unique values
0 missing
ATSC6snumeric46 unique values
0 missing
ATSC6vnumeric45 unique values
0 missing
ATSC7enumeric45 unique values
0 missing
ATSC7inumeric45 unique values
0 missing
ATSC7mnumeric46 unique values
0 missing
ATSC7pnumeric46 unique values
0 missing
ATSC7snumeric46 unique values
0 missing
ATSC7vnumeric46 unique values
0 missing
ATSC8enumeric45 unique values
0 missing
ATSC8inumeric46 unique values
0 missing
ATSC8mnumeric46 unique values
0 missing
ATSC8pnumeric46 unique values
0 missing
ATSC8snumeric46 unique values
0 missing
ATSC8vnumeric46 unique values
0 missing
BACnumeric23 unique values
0 missing
BBInumeric21 unique values
0 missing
BIC0numeric32 unique values
0 missing
BIC1numeric34 unique values
0 missing
BIC2numeric34 unique values
0 missing
BIC3numeric33 unique values
0 missing
BIC4numeric35 unique values
0 missing
BIC5numeric28 unique values
0 missing
BIDnumeric27 unique values
0 missing
BLInumeric40 unique values
0 missing
BLTA96numeric38 unique values
0 missing
BLTD48numeric37 unique values
0 missing
BLTF96numeric37 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric28 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric7 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric9 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.035numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric14 unique values
0 missing
CATS2D_01_NLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric17 unique values
0 missing
CATS2D_02_NLnumeric5 unique values
0 missing
CATS2D_02_NNnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric11 unique values
0 missing
CATS2D_03_ANnumeric3 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_DNnumeric3 unique values
0 missing
CATS2D_03_LLnumeric15 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_03_PNnumeric2 unique values
0 missing
CATS2D_04_AAnumeric5 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
46
Number of instances (rows) of the dataset.
NumberOfFeatures
179
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
178
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
3.89
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.87
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
0.81
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.82
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.17
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
0.26
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.48
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
46
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.88
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
126.73
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
1.84
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
99.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.01
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.78
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.78
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.1
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
111.28
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.04
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.71
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
0.8
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
5.75
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
9.58
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.24
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.13
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.18
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-CHEMBL2912
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2912
0 runs - estimation_procedure: 50 times Clustering
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