Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677

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: CHEMBL2073677 (TID: 104618), and it has 17 rows and 189 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.

191 features

pXC50 (target)numeric17 unique values
0 missing
molecule_id (row identifier)nominal17 unique values
0 missing
Eig01_EA.dm.numeric10 unique values
0 missing
Eta_sh_pnumeric15 unique values
0 missing
GATS3pnumeric17 unique values
0 missing
HVcpxnumeric16 unique values
0 missing
ICRnumeric16 unique values
0 missing
IDEnumeric16 unique values
0 missing
P_VSA_e_2numeric17 unique values
0 missing
P_VSA_p_3numeric17 unique values
0 missing
P_VSA_v_3numeric17 unique values
0 missing
SM03_EA.dm.numeric14 unique values
0 missing
SM05_EA.dm.numeric16 unique values
0 missing
SM07_EA.dm.numeric16 unique values
0 missing
SM09_EA.dm.numeric16 unique values
0 missing
SM10_EA.dm.numeric16 unique values
0 missing
SM11_EA.dm.numeric16 unique values
0 missing
SM12_EA.dm.numeric16 unique values
0 missing
SM13_EA.dm.numeric16 unique values
0 missing
SM14_EA.dm.numeric14 unique values
0 missing
SM15_EA.dm.numeric16 unique values
0 missing
SpMax_EA.dm.numeric10 unique values
0 missing
SssNHnumeric11 unique values
0 missing
P_VSA_LogP_5numeric15 unique values
0 missing
MATS8mnumeric16 unique values
0 missing
MATS6vnumeric17 unique values
0 missing
SpMax3_Bh.m.numeric17 unique values
0 missing
AECCnumeric16 unique values
0 missing
GATS3inumeric16 unique values
0 missing
GGI10numeric14 unique values
0 missing
MATS3inumeric15 unique values
0 missing
MSDnumeric16 unique values
0 missing
Rperimnumeric10 unique values
0 missing
SM04_EA.dm.numeric17 unique values
0 missing
SM06_EA.dm.numeric16 unique values
0 missing
SM08_EA.dm.numeric16 unique values
0 missing
SpDiam_EA.dm.numeric12 unique values
0 missing
SpMax4_Bh.p.numeric14 unique values
0 missing
DECCnumeric16 unique values
0 missing
GATS6vnumeric17 unique values
0 missing
NRSnumeric4 unique values
0 missing
SpMax3_Bh.i.numeric16 unique values
0 missing
SpMax4_Bh.v.numeric16 unique values
0 missing
SpMax5_Bh.m.numeric15 unique values
0 missing
Xindexnumeric15 unique values
0 missing
SssSnumeric8 unique values
0 missing
GATS8inumeric17 unique values
0 missing
AACnumeric17 unique values
0 missing
ALOGPnumeric17 unique values
0 missing
ALOGP2numeric17 unique values
0 missing
AMRnumeric17 unique values
0 missing
AMWnumeric16 unique values
0 missing
ARRnumeric14 unique values
0 missing
ATS1enumeric16 unique values
0 missing
ATS1inumeric17 unique values
0 missing
ATS1mnumeric17 unique values
0 missing
ATS1pnumeric17 unique values
0 missing
ATS1snumeric17 unique values
0 missing
ATS1vnumeric17 unique values
0 missing
ATS2enumeric17 unique values
0 missing
ATS2inumeric17 unique values
0 missing
ATS2mnumeric17 unique values
0 missing
ATS2pnumeric17 unique values
0 missing
ATS2snumeric17 unique values
0 missing
ATS2vnumeric17 unique values
0 missing
ATS3enumeric17 unique values
0 missing
ATS3inumeric17 unique values
0 missing
ATS3mnumeric17 unique values
0 missing
ATS3pnumeric17 unique values
0 missing
ATS3snumeric17 unique values
0 missing
ATS3vnumeric17 unique values
0 missing
ATS4enumeric17 unique values
0 missing
ATS4inumeric17 unique values
0 missing
ATS4mnumeric17 unique values
0 missing
ATS4pnumeric17 unique values
0 missing
ATS4snumeric17 unique values
0 missing
ATS4vnumeric17 unique values
0 missing
ATS5enumeric17 unique values
0 missing
ATS5inumeric17 unique values
0 missing
ATS5mnumeric17 unique values
0 missing
ATS5pnumeric17 unique values
0 missing
ATS5snumeric17 unique values
0 missing
ATS5vnumeric16 unique values
0 missing
ATS6enumeric17 unique values
0 missing
ATS6inumeric17 unique values
0 missing
ATS6mnumeric17 unique values
0 missing
ATS6pnumeric17 unique values
0 missing
ATS6snumeric17 unique values
0 missing
ATS6vnumeric17 unique values
0 missing
ATS7enumeric17 unique values
0 missing
ATS7inumeric17 unique values
0 missing
ATS7mnumeric17 unique values
0 missing
ATS7pnumeric17 unique values
0 missing
ATS7snumeric17 unique values
0 missing
ATS7vnumeric17 unique values
0 missing
ATS8enumeric17 unique values
0 missing
ATS8inumeric17 unique values
0 missing
ATS8mnumeric17 unique values
0 missing
ATS8pnumeric17 unique values
0 missing
ATS8snumeric17 unique values
0 missing
ATS8vnumeric17 unique values
0 missing
ATSC1enumeric17 unique values
0 missing
ATSC1inumeric17 unique values
0 missing
ATSC1mnumeric17 unique values
0 missing
ATSC1pnumeric17 unique values
0 missing
ATSC1snumeric17 unique values
0 missing
ATSC1vnumeric17 unique values
0 missing
ATSC2enumeric17 unique values
0 missing
ATSC2inumeric17 unique values
0 missing
ATSC2mnumeric17 unique values
0 missing
ATSC2pnumeric17 unique values
0 missing
ATSC2snumeric17 unique values
0 missing
ATSC2vnumeric17 unique values
0 missing
ATSC3enumeric17 unique values
0 missing
ATSC3inumeric17 unique values
0 missing
ATSC3mnumeric17 unique values
0 missing
ATSC3pnumeric16 unique values
0 missing
ATSC3snumeric17 unique values
0 missing
ATSC3vnumeric17 unique values
0 missing
ATSC4enumeric17 unique values
0 missing
ATSC4inumeric17 unique values
0 missing
ATSC4mnumeric17 unique values
0 missing
ATSC4pnumeric17 unique values
0 missing
ATSC4snumeric17 unique values
0 missing
ATSC4vnumeric17 unique values
0 missing
ATSC5enumeric17 unique values
0 missing
ATSC5inumeric17 unique values
0 missing
ATSC5mnumeric17 unique values
0 missing
ATSC5pnumeric17 unique values
0 missing
ATSC5snumeric17 unique values
0 missing
ATSC5vnumeric17 unique values
0 missing
ATSC6enumeric17 unique values
0 missing
ATSC6inumeric17 unique values
0 missing
ATSC6mnumeric17 unique values
0 missing
ATSC6pnumeric17 unique values
0 missing
ATSC6snumeric17 unique values
0 missing
ATSC6vnumeric17 unique values
0 missing
ATSC7enumeric17 unique values
0 missing
ATSC7inumeric17 unique values
0 missing
ATSC7mnumeric17 unique values
0 missing
ATSC7pnumeric17 unique values
0 missing
ATSC7snumeric17 unique values
0 missing
ATSC7vnumeric17 unique values
0 missing
ATSC8enumeric17 unique values
0 missing
ATSC8inumeric17 unique values
0 missing
ATSC8mnumeric17 unique values
0 missing
ATSC8pnumeric17 unique values
0 missing
ATSC8snumeric17 unique values
0 missing
ATSC8vnumeric17 unique values
0 missing
BACnumeric16 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric17 unique values
0 missing
BIC1numeric17 unique values
0 missing
BIC2numeric16 unique values
0 missing
BIC3numeric14 unique values
0 missing
BIC4numeric15 unique values
0 missing
BIC5numeric15 unique values
0 missing
BIDnumeric15 unique values
0 missing
BLInumeric17 unique values
0 missing
BLTA96numeric17 unique values
0 missing
BLTD48numeric17 unique values
0 missing
BLTF96numeric17 unique values
0 missing
C.numeric17 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric7 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric3 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric3 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric3 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric3 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.035numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric5 unique values
0 missing
C.041numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
17
Number of instances (rows) of the dataset.
NumberOfFeatures
191
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
190
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
11.24
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.19
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
0.29
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.9
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.71
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
0.17
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.27
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.44
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
17
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.85
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
178.63
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
1.49
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
99.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.35
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.68
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.52
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.12
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.8
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
95.44
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.
Quartile3StdDevOfNumericAtts
2.39
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
0.94
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
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
12.14
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.34
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.35
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.26
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-CHEMBL2073677
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2073677
0 runs - estimation_procedure: 50 times Clustering
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