Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354

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: CHEMBL3354 (TID: 19666), and it has 19 rows and 290 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.

292 features

pXC50 (target)numeric16 unique values
0 missing
molecule_id (row identifier)nominal19 unique values
0 missing
Chi0_AEA.ed.numeric15 unique values
0 missing
GATS4pnumeric19 unique values
0 missing
Chi0_AEA.ri.numeric15 unique values
0 missing
GATS5inumeric19 unique values
0 missing
Chi0_EAnumeric15 unique values
0 missing
SpMAD_EA.ri.numeric16 unique values
0 missing
Chi0_EA.bo.numeric16 unique values
0 missing
SpMAD_AEA.dm.numeric18 unique values
0 missing
Chi0_EA.dm.numeric15 unique values
0 missing
AMWnumeric18 unique values
0 missing
Chi0_EA.ed.numeric16 unique values
0 missing
BIC1numeric18 unique values
0 missing
Chi0_EA.ri.numeric19 unique values
0 missing
CIC1numeric18 unique values
0 missing
Chi1_AEA.bo.numeric16 unique values
0 missing
Eta_epsi_Anumeric18 unique values
0 missing
Chi1_AEA.dm.numeric16 unique values
0 missing
GATS1mnumeric18 unique values
0 missing
Chi1_AEA.ed.numeric16 unique values
0 missing
Menumeric16 unique values
0 missing
Chi1_AEA.ri.numeric16 unique values
0 missing
SIC0numeric17 unique values
0 missing
Chi1_EAnumeric16 unique values
0 missing
SIC1numeric17 unique values
0 missing
Chi1_EA.bo.numeric17 unique values
0 missing
MATS5snumeric19 unique values
0 missing
Chi1_EA.dm.numeric16 unique values
0 missing
ATSC1snumeric18 unique values
0 missing
Chi1_EA.ed.numeric16 unique values
0 missing
PHInumeric16 unique values
0 missing
Chi1_EA.ri.numeric19 unique values
0 missing
S2Knumeric16 unique values
0 missing
CIC0numeric18 unique values
0 missing
Eta_FLnumeric15 unique values
0 missing
CIC2numeric19 unique values
0 missing
GATS1pnumeric17 unique values
0 missing
CIC3numeric18 unique values
0 missing
AACnumeric16 unique values
0 missing
CIC4numeric17 unique values
0 missing
AECCnumeric16 unique values
0 missing
CIC5numeric17 unique values
0 missing
ALOGPnumeric18 unique values
0 missing
CIDnumeric16 unique values
0 missing
ALOGP2numeric18 unique values
0 missing
CMC.80numeric2 unique values
0 missing
AMRnumeric18 unique values
0 missing
cRo5numeric2 unique values
0 missing
ARRnumeric3 unique values
0 missing
CSInumeric15 unique values
0 missing
ATS1enumeric18 unique values
0 missing
DBInumeric12 unique values
0 missing
ATS1inumeric18 unique values
0 missing
D.Dtr05numeric2 unique values
0 missing
ATS1mnumeric18 unique values
0 missing
D.Dtr06numeric2 unique values
0 missing
ATS1pnumeric18 unique values
0 missing
DECCnumeric15 unique values
0 missing
ATS1snumeric18 unique values
0 missing
DELSnumeric19 unique values
0 missing
ATS1vnumeric18 unique values
0 missing
DLS_01numeric2 unique values
0 missing
ATS2enumeric18 unique values
0 missing
DLS_02numeric2 unique values
0 missing
ATS2inumeric18 unique values
0 missing
DLS_03numeric2 unique values
0 missing
ATS2mnumeric18 unique values
0 missing
DLS_04numeric2 unique values
0 missing
ATS2pnumeric18 unique values
0 missing
DLS_06numeric3 unique values
0 missing
ATS2snumeric19 unique values
0 missing
ATS2vnumeric18 unique values
0 missing
ATS3enumeric18 unique values
0 missing
ATS3inumeric18 unique values
0 missing
ATS3mnumeric18 unique values
0 missing
ATS3pnumeric19 unique values
0 missing
ATS3snumeric19 unique values
0 missing
ATS3vnumeric18 unique values
0 missing
ATS4enumeric19 unique values
0 missing
ATS4inumeric18 unique values
0 missing
ATS4mnumeric19 unique values
0 missing
ATS4pnumeric19 unique values
0 missing
ATS4snumeric18 unique values
0 missing
ATS4vnumeric19 unique values
0 missing
ATS5enumeric19 unique values
0 missing
ATS5inumeric17 unique values
0 missing
ATS5mnumeric19 unique values
0 missing
ATS5pnumeric18 unique values
0 missing
ATS5snumeric19 unique values
0 missing
ATS5vnumeric19 unique values
0 missing
ATS6enumeric19 unique values
0 missing
ATS6inumeric19 unique values
0 missing
ATS6mnumeric18 unique values
0 missing
ATS6pnumeric19 unique values
0 missing
ATS6snumeric19 unique values
0 missing
ATS6vnumeric19 unique values
0 missing
ATS7enumeric19 unique values
0 missing
ATS7inumeric19 unique values
0 missing
ATS7mnumeric19 unique values
0 missing
ATS7pnumeric19 unique values
0 missing
ATS7snumeric19 unique values
0 missing
ATS7vnumeric19 unique values
0 missing
ATS8enumeric19 unique values
0 missing
ATS8inumeric19 unique values
0 missing
ATS8mnumeric19 unique values
0 missing
ATS8pnumeric19 unique values
0 missing
ATS8snumeric19 unique values
0 missing
ATS8vnumeric19 unique values
0 missing
ATSC1enumeric18 unique values
0 missing
ATSC1inumeric17 unique values
0 missing
ATSC1mnumeric18 unique values
0 missing
ATSC1pnumeric18 unique values
0 missing
ATSC1vnumeric18 unique values
0 missing
ATSC2enumeric17 unique values
0 missing
ATSC2inumeric18 unique values
0 missing
ATSC2mnumeric18 unique values
0 missing
ATSC2pnumeric18 unique values
0 missing
ATSC2snumeric19 unique values
0 missing
ATSC2vnumeric18 unique values
0 missing
ATSC3enumeric18 unique values
0 missing
ATSC3inumeric18 unique values
0 missing
ATSC3mnumeric18 unique values
0 missing
ATSC3pnumeric19 unique values
0 missing
ATSC3snumeric19 unique values
0 missing
ATSC3vnumeric19 unique values
0 missing
ATSC4enumeric19 unique values
0 missing
ATSC4inumeric18 unique values
0 missing
ATSC4mnumeric19 unique values
0 missing
ATSC4pnumeric19 unique values
0 missing
ATSC4snumeric19 unique values
0 missing
ATSC4vnumeric19 unique values
0 missing
ATSC5enumeric19 unique values
0 missing
ATSC5inumeric19 unique values
0 missing
ATSC5mnumeric19 unique values
0 missing
ATSC5pnumeric19 unique values
0 missing
ATSC5snumeric19 unique values
0 missing
ATSC5vnumeric19 unique values
0 missing
ATSC6enumeric17 unique values
0 missing
ATSC6inumeric19 unique values
0 missing
ATSC6mnumeric19 unique values
0 missing
ATSC6pnumeric18 unique values
0 missing
ATSC6snumeric19 unique values
0 missing
ATSC6vnumeric19 unique values
0 missing
ATSC7enumeric19 unique values
0 missing
ATSC7inumeric19 unique values
0 missing
ATSC7mnumeric19 unique values
0 missing
ATSC7pnumeric18 unique values
0 missing
ATSC7snumeric19 unique values
0 missing
ATSC7vnumeric19 unique values
0 missing
ATSC8enumeric19 unique values
0 missing
ATSC8inumeric19 unique values
0 missing
ATSC8mnumeric19 unique values
0 missing
ATSC8pnumeric19 unique values
0 missing
ATSC8snumeric19 unique values
0 missing
ATSC8vnumeric19 unique values
0 missing
B.112numeric2 unique values
0 missing
BACnumeric13 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric17 unique values
0 missing
BIC2numeric16 unique values
0 missing
BIC3numeric14 unique values
0 missing
BIC4numeric14 unique values
0 missing
BIC5numeric17 unique values
0 missing
BIDnumeric12 unique values
0 missing
BLInumeric18 unique values
0 missing
BLTA96numeric16 unique values
0 missing
BLTD48numeric17 unique values
0 missing
BLTF96numeric17 unique values
0 missing
C.numeric12 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric6 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.024numeric2 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DDnumeric2 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric6 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_02_PPnumeric2 unique values
0 missing
CATS2D_03_ALnumeric4 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric2 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_03_PNnumeric2 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric4 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_04_PNnumeric2 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric6 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
CATS2D_05_LLnumeric5 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_05_PNnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric5 unique values
0 missing
CATS2D_06_DDnumeric4 unique values
0 missing
CATS2D_06_DLnumeric5 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_06_PNnumeric2 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric4 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_DPnumeric3 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_07_PNnumeric2 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
CATS2D_08_APnumeric4 unique values
0 missing
CATS2D_08_DAnumeric5 unique values
0 missing
CATS2D_08_DDnumeric4 unique values
0 missing
CATS2D_08_DLnumeric6 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_DPnumeric4 unique values
0 missing
CATS2D_08_LLnumeric5 unique values
0 missing
CATS2D_08_NLnumeric4 unique values
0 missing
CATS2D_08_PLnumeric4 unique values
0 missing
CATS2D_08_PNnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
CATS2D_09_APnumeric3 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
CATS2D_09_DLnumeric7 unique values
0 missing
CATS2D_09_DPnumeric3 unique values
0 missing
CATS2D_09_LLnumeric4 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CATS2D_09_PLnumeric4 unique values
0 missing
CENTnumeric16 unique values
0 missing
Chi0_AEA.bo.numeric15 unique values
0 missing
Chi0_AEA.dm.numeric15 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
19
Number of instances (rows) of the dataset.
NumberOfFeatures
292
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
291
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
4.36
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.21
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
507.11
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.95
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.46
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
0.84
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
2.28
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
15.95
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.27
First quartile of skewness among attributes of the numeric type.
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.
AutoCorrelation
0.44
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.23
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
15.37
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.97
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.47
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.22
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
0.63
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.24
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.46
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
19
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.23
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
1281.79
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
1.82
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
99.66
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.18
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.36
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.34
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3354
0 runs - estimation_procedure: 50 times Clustering
Define a new task