Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864

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: CHEMBL2176864 (TID: 105439), and it has 29 rows and 176 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.

178 features

pXC50 (target)numeric27 unique values
0 missing
molecule_id (row identifier)nominal29 unique values
0 missing
BIC0numeric21 unique values
0 missing
AACnumeric23 unique values
0 missing
AECCnumeric19 unique values
0 missing
ALOGPnumeric26 unique values
0 missing
ALOGP2numeric26 unique values
0 missing
AMRnumeric26 unique values
0 missing
AMWnumeric23 unique values
0 missing
ARRnumeric11 unique values
0 missing
ATS1enumeric23 unique values
0 missing
ATS1inumeric22 unique values
0 missing
ATS1mnumeric21 unique values
0 missing
ATS1pnumeric23 unique values
0 missing
ATS1snumeric25 unique values
0 missing
ATS1vnumeric20 unique values
0 missing
ATS2enumeric25 unique values
0 missing
ATS2inumeric26 unique values
0 missing
ATS2mnumeric25 unique values
0 missing
ATS2pnumeric24 unique values
0 missing
ATS2snumeric28 unique values
0 missing
ATS2vnumeric25 unique values
0 missing
ATS3enumeric27 unique values
0 missing
ATS3inumeric25 unique values
0 missing
ATS3mnumeric26 unique values
0 missing
ATS3pnumeric27 unique values
0 missing
ATS3snumeric27 unique values
0 missing
ATS3vnumeric27 unique values
0 missing
ATS4enumeric28 unique values
0 missing
ATS4inumeric27 unique values
0 missing
ATS4mnumeric29 unique values
0 missing
ATS4pnumeric28 unique values
0 missing
ATS4snumeric28 unique values
0 missing
ATS4vnumeric28 unique values
0 missing
ATS5enumeric29 unique values
0 missing
ATS5inumeric28 unique values
0 missing
ATS5mnumeric29 unique values
0 missing
ATS5pnumeric29 unique values
0 missing
ATS5snumeric29 unique values
0 missing
ATS5vnumeric27 unique values
0 missing
ATS6enumeric29 unique values
0 missing
ATS6inumeric29 unique values
0 missing
ATS6mnumeric29 unique values
0 missing
ATS6pnumeric28 unique values
0 missing
ATS6snumeric29 unique values
0 missing
ATS6vnumeric27 unique values
0 missing
ATS7enumeric29 unique values
0 missing
ATS7inumeric29 unique values
0 missing
ATS7mnumeric27 unique values
0 missing
ATS7pnumeric28 unique values
0 missing
ATS7snumeric29 unique values
0 missing
ATS7vnumeric29 unique values
0 missing
ATS8enumeric29 unique values
0 missing
ATS8inumeric29 unique values
0 missing
ATS8mnumeric29 unique values
0 missing
ATS8pnumeric29 unique values
0 missing
ATS8snumeric28 unique values
0 missing
ATS8vnumeric29 unique values
0 missing
ATSC1enumeric18 unique values
0 missing
ATSC1inumeric23 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
ATSC1pnumeric23 unique values
0 missing
ATSC1snumeric26 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
ATSC2enumeric26 unique values
0 missing
ATSC2inumeric26 unique values
0 missing
ATSC2mnumeric26 unique values
0 missing
ATSC2pnumeric26 unique values
0 missing
ATSC2snumeric29 unique values
0 missing
ATSC2vnumeric26 unique values
0 missing
ATSC3enumeric25 unique values
0 missing
ATSC3inumeric25 unique values
0 missing
ATSC3mnumeric27 unique values
0 missing
ATSC3pnumeric27 unique values
0 missing
ATSC3snumeric29 unique values
0 missing
ATSC3vnumeric27 unique values
0 missing
ATSC4enumeric29 unique values
0 missing
ATSC4inumeric27 unique values
0 missing
ATSC4mnumeric29 unique values
0 missing
ATSC4pnumeric29 unique values
0 missing
ATSC4snumeric29 unique values
0 missing
ATSC4vnumeric29 unique values
0 missing
ATSC5enumeric27 unique values
0 missing
ATSC5inumeric28 unique values
0 missing
ATSC5mnumeric29 unique values
0 missing
ATSC5pnumeric29 unique values
0 missing
ATSC5snumeric29 unique values
0 missing
ATSC5vnumeric29 unique values
0 missing
ATSC6enumeric27 unique values
0 missing
ATSC6inumeric28 unique values
0 missing
ATSC6mnumeric29 unique values
0 missing
ATSC6pnumeric29 unique values
0 missing
ATSC6snumeric29 unique values
0 missing
ATSC6vnumeric29 unique values
0 missing
ATSC7enumeric28 unique values
0 missing
ATSC7inumeric28 unique values
0 missing
ATSC7mnumeric29 unique values
0 missing
ATSC7pnumeric29 unique values
0 missing
ATSC7snumeric29 unique values
0 missing
ATSC7vnumeric29 unique values
0 missing
ATSC8enumeric28 unique values
0 missing
ATSC8inumeric29 unique values
0 missing
ATSC8mnumeric29 unique values
0 missing
ATSC8pnumeric29 unique values
0 missing
ATSC8snumeric29 unique values
0 missing
ATSC8vnumeric29 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric10 unique values
0 missing
BIC1numeric25 unique values
0 missing
BIC2numeric27 unique values
0 missing
BIC3numeric23 unique values
0 missing
BIC4numeric19 unique values
0 missing
BIC5numeric19 unique values
0 missing
BIDnumeric12 unique values
0 missing
BLInumeric25 unique values
0 missing
BLTA96numeric21 unique values
0 missing
BLTD48numeric21 unique values
0 missing
BLTF96numeric21 unique values
0 missing
C.numeric17 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric6 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric3 unique values
0 missing
C.031numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 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_LLnumeric10 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric11 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric8 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric12 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric9 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric9 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DLnumeric5 unique values
0 missing
CATS2D_06_LLnumeric12 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
29
Number of instances (rows) of the dataset.
NumberOfFeatures
178
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
177
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile2KurtosisOfNumericAtts
7.21
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
6.14
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.56
Second quartile (Median) of means 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
2.5
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.03
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
2.39
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.41
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.01
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.85
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
29
Maximum kurtosis 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
15.12
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
86.04
Maximum of means among attributes of the numeric type.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
99.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.67
Third quartile of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinSkewnessOfNumericAtts
-0.84
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.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
3.59
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
5.39
Maximum skewness among attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.5
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.44
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
49.53
Maximum standard deviation of attributes of the numeric type.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.48
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
9.6
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.51
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
5.98
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.26
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.02
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2176864
0 runs - estimation_procedure: 50 times Clustering
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