Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807

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: CHEMBL4807 (TID: 10813), and it has 14 rows and 224 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.

226 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
GATS6enumeric14 unique values
0 missing
GATS6mnumeric14 unique values
0 missing
GATS6snumeric14 unique values
0 missing
JGI1numeric13 unique values
0 missing
MATS1inumeric11 unique values
0 missing
MATS1pnumeric13 unique values
0 missing
MATS3mnumeric13 unique values
0 missing
MATS3vnumeric14 unique values
0 missing
P_VSA_s_3numeric14 unique values
0 missing
SaaCHnumeric7 unique values
0 missing
MATS7enumeric12 unique values
0 missing
SpMax2_Bh.e.numeric12 unique values
0 missing
SpMin3_Bh.s.numeric13 unique values
0 missing
ATSC2pnumeric14 unique values
0 missing
ATSC3vnumeric14 unique values
0 missing
ATSC5vnumeric14 unique values
0 missing
ATSC6vnumeric14 unique values
0 missing
AACnumeric12 unique values
0 missing
AECCnumeric12 unique values
0 missing
ALOGPnumeric14 unique values
0 missing
ALOGP2numeric14 unique values
0 missing
AMRnumeric14 unique values
0 missing
AMWnumeric12 unique values
0 missing
ARRnumeric5 unique values
0 missing
ATS1enumeric13 unique values
0 missing
ATS1inumeric13 unique values
0 missing
ATS1mnumeric13 unique values
0 missing
ATS1pnumeric13 unique values
0 missing
ATS1snumeric14 unique values
0 missing
ATS1vnumeric13 unique values
0 missing
ATS2enumeric13 unique values
0 missing
ATS2inumeric14 unique values
0 missing
ATS2mnumeric14 unique values
0 missing
ATS2pnumeric14 unique values
0 missing
ATS2snumeric13 unique values
0 missing
ATS2vnumeric13 unique values
0 missing
ATS3enumeric14 unique values
0 missing
ATS3inumeric14 unique values
0 missing
ATS3mnumeric14 unique values
0 missing
ATS3pnumeric14 unique values
0 missing
ATS3snumeric14 unique values
0 missing
ATS3vnumeric14 unique values
0 missing
ATS4enumeric14 unique values
0 missing
ATS4inumeric14 unique values
0 missing
ATS4mnumeric14 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4snumeric14 unique values
0 missing
ATS4vnumeric14 unique values
0 missing
ATS5enumeric14 unique values
0 missing
ATS5inumeric14 unique values
0 missing
ATS5mnumeric14 unique values
0 missing
ATS5pnumeric14 unique values
0 missing
ATS5snumeric14 unique values
0 missing
ATS5vnumeric14 unique values
0 missing
ATS6enumeric14 unique values
0 missing
ATS6inumeric14 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric14 unique values
0 missing
ATS6snumeric14 unique values
0 missing
ATS6vnumeric14 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7inumeric13 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS7pnumeric12 unique values
0 missing
ATS7snumeric14 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8enumeric13 unique values
0 missing
ATS8inumeric13 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric14 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
ATSC1inumeric11 unique values
0 missing
ATSC1mnumeric13 unique values
0 missing
ATSC1pnumeric13 unique values
0 missing
ATSC1snumeric14 unique values
0 missing
ATSC1vnumeric13 unique values
0 missing
ATSC2enumeric13 unique values
0 missing
ATSC2inumeric14 unique values
0 missing
ATSC2mnumeric14 unique values
0 missing
ATSC2snumeric14 unique values
0 missing
ATSC2vnumeric14 unique values
0 missing
ATSC3enumeric14 unique values
0 missing
ATSC3inumeric14 unique values
0 missing
ATSC3mnumeric14 unique values
0 missing
ATSC3pnumeric14 unique values
0 missing
ATSC3snumeric14 unique values
0 missing
ATSC4enumeric14 unique values
0 missing
ATSC4inumeric14 unique values
0 missing
ATSC4mnumeric14 unique values
0 missing
ATSC4pnumeric14 unique values
0 missing
ATSC4snumeric14 unique values
0 missing
ATSC4vnumeric14 unique values
0 missing
ATSC5enumeric14 unique values
0 missing
ATSC5inumeric14 unique values
0 missing
ATSC5mnumeric14 unique values
0 missing
ATSC5pnumeric14 unique values
0 missing
ATSC5snumeric14 unique values
0 missing
ATSC6enumeric14 unique values
0 missing
ATSC6inumeric14 unique values
0 missing
ATSC6mnumeric14 unique values
0 missing
ATSC6pnumeric14 unique values
0 missing
ATSC6snumeric14 unique values
0 missing
ATSC7enumeric13 unique values
0 missing
ATSC7inumeric13 unique values
0 missing
ATSC7mnumeric13 unique values
0 missing
ATSC7pnumeric13 unique values
0 missing
ATSC7snumeric14 unique values
0 missing
ATSC7vnumeric13 unique values
0 missing
ATSC8enumeric13 unique values
0 missing
ATSC8inumeric13 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
ATSC8pnumeric13 unique values
0 missing
ATSC8snumeric14 unique values
0 missing
ATSC8vnumeric13 unique values
0 missing
BACnumeric11 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric11 unique values
0 missing
BIC1numeric14 unique values
0 missing
BIC2numeric14 unique values
0 missing
BIC3numeric13 unique values
0 missing
BIC4numeric12 unique values
0 missing
BIC5numeric11 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric12 unique values
0 missing
BLTA96numeric13 unique values
0 missing
BLTD48numeric13 unique values
0 missing
BLTF96numeric13 unique values
0 missing
C.numeric12 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric4 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.009numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric5 unique values
0 missing
C.017numeric6 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric4 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.036numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric3 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_01_LLnumeric7 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_LLnumeric10 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_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric9 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric6 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_06_LLnumeric8 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
CATS2D_07_LLnumeric6 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric6 unique values
0 missing
CATS2D_08_LLnumeric6 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_LLnumeric7 unique values
0 missing
CENTnumeric13 unique values
0 missing
Chi0_AEA.bo.numeric13 unique values
0 missing
Chi0_AEA.dm.numeric13 unique values
0 missing
Chi0_AEA.ed.numeric13 unique values
0 missing
Chi0_AEA.ri.numeric13 unique values
0 missing
Chi0_EAnumeric13 unique values
0 missing
Chi0_EA.bo.numeric14 unique values
0 missing
Chi0_EA.dm.numeric14 unique values
0 missing
Chi0_EA.ed.numeric13 unique values
0 missing
Chi0_EA.ri.numeric13 unique values
0 missing
Chi1_AEA.bo.numeric13 unique values
0 missing
Chi1_AEA.dm.numeric13 unique values
0 missing
Chi1_AEA.ed.numeric13 unique values
0 missing
Chi1_AEA.ri.numeric13 unique values
0 missing
Chi1_EAnumeric13 unique values
0 missing
Chi1_EA.bo.numeric14 unique values
0 missing
Chi1_EA.dm.numeric14 unique values
0 missing
Chi1_EA.ed.numeric13 unique values
0 missing
Chi1_EA.ri.numeric13 unique values
0 missing
CIC0numeric12 unique values
0 missing
CIC1numeric14 unique values
0 missing
CIC2numeric14 unique values
0 missing
CIC3numeric14 unique values
0 missing
CIC4numeric14 unique values
0 missing
CIC5numeric13 unique values
0 missing
CIDnumeric13 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
14
Number of instances (rows) of the dataset.
NumberOfFeatures
226
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
225
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
16.14
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.15
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
0.32
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.17
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.69
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.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.36
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.65
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
14
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.33
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
1551.64
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
1.85
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
99.56
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
13.05
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.99
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.44
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.74
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
0.66
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
557.11
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.99
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.5
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
0.86
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
0.97
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
17.53
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.23
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.18
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.24
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-CHEMBL4807
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4807
0 runs - estimation_procedure: 50 times Clustering
Define a new task