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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047

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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: CHEMBL2331047 (TID: 105643), and it has 20 rows and 154 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.

156 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal20 unique values
0 missing
AACnumeric9 unique values
0 missing
AECCnumeric13 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
AMWnumeric10 unique values
0 missing
ARRnumeric6 unique values
0 missing
ATS1enumeric10 unique values
0 missing
ATS1inumeric7 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS1pnumeric8 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3snumeric13 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4snumeric10 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5enumeric13 unique values
0 missing
ATS5inumeric13 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5snumeric13 unique values
0 missing
ATS5vnumeric12 unique values
0 missing
ATS6enumeric13 unique values
0 missing
ATS6inumeric13 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric12 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ATS6vnumeric13 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7inumeric13 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS7pnumeric13 unique values
0 missing
ATS7snumeric12 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8enumeric12 unique values
0 missing
ATS8inumeric13 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
ATSC1inumeric10 unique values
0 missing
ATSC1mnumeric10 unique values
0 missing
ATSC1pnumeric10 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATSC2mnumeric10 unique values
0 missing
ATSC2pnumeric10 unique values
0 missing
ATSC2snumeric13 unique values
0 missing
ATSC2vnumeric10 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
ATSC3inumeric10 unique values
0 missing
ATSC3mnumeric10 unique values
0 missing
ATSC3pnumeric10 unique values
0 missing
ATSC3snumeric13 unique values
0 missing
ATSC3vnumeric10 unique values
0 missing
ATSC4enumeric13 unique values
0 missing
ATSC4inumeric10 unique values
0 missing
ATSC4mnumeric13 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
ATSC4snumeric13 unique values
0 missing
ATSC4vnumeric13 unique values
0 missing
ATSC5enumeric13 unique values
0 missing
ATSC5inumeric12 unique values
0 missing
ATSC5mnumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC5snumeric13 unique values
0 missing
ATSC5vnumeric13 unique values
0 missing
ATSC6enumeric13 unique values
0 missing
ATSC6inumeric13 unique values
0 missing
ATSC6mnumeric13 unique values
0 missing
ATSC6pnumeric13 unique values
0 missing
ATSC6snumeric13 unique values
0 missing
ATSC6vnumeric13 unique values
0 missing
ATSC7enumeric13 unique values
0 missing
ATSC7inumeric13 unique values
0 missing
ATSC7mnumeric13 unique values
0 missing
ATSC7pnumeric13 unique values
0 missing
ATSC7snumeric13 unique values
0 missing
ATSC7vnumeric13 unique values
0 missing
ATSC8enumeric13 unique values
0 missing
ATSC8inumeric12 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
ATSC8pnumeric13 unique values
0 missing
ATSC8snumeric13 unique values
0 missing
ATSC8vnumeric13 unique values
0 missing
BACnumeric9 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric9 unique values
0 missing
BIC1numeric10 unique values
0 missing
BIC2numeric12 unique values
0 missing
BIC3numeric13 unique values
0 missing
BIC4numeric13 unique values
0 missing
BIC5numeric13 unique values
0 missing
BIDnumeric5 unique values
0 missing
BLInumeric10 unique values
0 missing
BLTA96numeric10 unique values
0 missing
BLTD48numeric10 unique values
0 missing
BLTF96numeric10 unique values
0 missing
C.numeric10 unique values
0 missing
C.005numeric5 unique values
0 missing
C.007numeric2 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
CATS2D_01_LLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_LLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
CATS2D_03_LLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric7 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_LLnumeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
20
Number of instances (rows) of the dataset.
NumberOfFeatures
156
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
155
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
99.36
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.64
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-1.08
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
1.4
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.
Quartile1SkewnessOfNumericAtts
-0.3
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.09
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-0.72
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.92
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.17
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
-0.19
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
7
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.38
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.33
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.69
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
8.67
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
7.8
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
3.74
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
105.04
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
2.12
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
15.58
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
-0.42
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.12
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
1.07
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-2.18
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.45
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.12
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2331047
0 runs - estimation_procedure: 50 times Clustering
Define a new task

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