Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917

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: CHEMBL4917 (TID: 100170), and it has 34 rows and 292 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.

294 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal34 unique values
0 missing
CATS2D_09_DNnumeric3 unique values
0 missing
IC5numeric30 unique values
0 missing
CATS2D_09_DPnumeric3 unique values
0 missing
CIC5numeric32 unique values
0 missing
CATS2D_09_LLnumeric12 unique values
0 missing
SIC5numeric22 unique values
0 missing
CATS2D_09_NLnumeric4 unique values
0 missing
BIC3numeric22 unique values
0 missing
CATS2D_09_PLnumeric6 unique values
0 missing
CIC3numeric32 unique values
0 missing
CENTnumeric26 unique values
0 missing
IC2numeric29 unique values
0 missing
Chi0_AEA.bo.numeric26 unique values
0 missing
IC3numeric28 unique values
0 missing
Chi0_AEA.dm.numeric26 unique values
0 missing
SIC3numeric26 unique values
0 missing
Chi0_AEA.ed.numeric26 unique values
0 missing
BIC5numeric22 unique values
0 missing
Chi0_AEA.ri.numeric26 unique values
0 missing
ATS6snumeric30 unique values
0 missing
Chi0_EAnumeric26 unique values
0 missing
SdsNnumeric24 unique values
0 missing
Chi0_EA.bo.numeric26 unique values
0 missing
SpMax7_Bh.m.numeric14 unique values
0 missing
Chi0_EA.dm.numeric22 unique values
0 missing
SpMax8_Bh.e.numeric12 unique values
0 missing
Chi0_EA.ed.numeric26 unique values
0 missing
SpMax8_Bh.i.numeric12 unique values
0 missing
Chi0_EA.ri.numeric32 unique values
0 missing
CATS2D_09_DDnumeric7 unique values
0 missing
Chi1_AEA.bo.numeric25 unique values
0 missing
BIC4numeric17 unique values
0 missing
Chi1_AEA.dm.numeric25 unique values
0 missing
BLTA96numeric28 unique values
0 missing
Chi1_AEA.ed.numeric25 unique values
0 missing
BLTD48numeric29 unique values
0 missing
Chi1_AEA.ri.numeric25 unique values
0 missing
BLTF96numeric27 unique values
0 missing
Chi1_EAnumeric25 unique values
0 missing
CIC4numeric30 unique values
0 missing
Chi1_EA.bo.numeric26 unique values
0 missing
IC4numeric28 unique values
0 missing
Chi1_EA.dm.numeric23 unique values
0 missing
MLOGPnumeric29 unique values
0 missing
Chi1_EA.ed.numeric26 unique values
0 missing
MLOGP2numeric29 unique values
0 missing
Chi1_EA.ri.numeric32 unique values
0 missing
SIC4numeric22 unique values
0 missing
CIC0numeric27 unique values
0 missing
GATS2inumeric26 unique values
0 missing
CIC1numeric28 unique values
0 missing
TIC2numeric32 unique values
0 missing
CIC2numeric31 unique values
0 missing
SpMax5_Bh.m.numeric18 unique values
0 missing
CIDnumeric21 unique values
0 missing
TIC3numeric32 unique values
0 missing
CSInumeric26 unique values
0 missing
SAdonnumeric12 unique values
0 missing
DBInumeric17 unique values
0 missing
D.Dtr06numeric26 unique values
0 missing
D.Dtr05numeric26 unique values
0 missing
DECCnumeric26 unique values
0 missing
D.Dtr09numeric26 unique values
0 missing
GATS4inumeric24 unique values
0 missing
D.Dtr10numeric4 unique values
0 missing
ICRnumeric23 unique values
0 missing
DELSnumeric32 unique values
0 missing
IDEnumeric20 unique values
0 missing
DLS_02numeric2 unique values
0 missing
PJI2numeric7 unique values
0 missing
DLS_consnumeric2 unique values
0 missing
VvdwZAZnumeric30 unique values
0 missing
Dznumeric25 unique values
0 missing
BIC2numeric16 unique values
0 missing
VARnumeric20 unique values
0 missing
P_VSA_MR_5numeric26 unique values
0 missing
SpMin1_Bh.i.numeric7 unique values
0 missing
Eta_betaS_Anumeric13 unique values
0 missing
SIC2numeric22 unique values
0 missing
ATSC8enumeric32 unique values
0 missing
TIC5numeric32 unique values
0 missing
CATS2D_08_DDnumeric5 unique values
0 missing
LPRSnumeric26 unique values
0 missing
CATS2D_09_ALnumeric9 unique values
0 missing
PCRnumeric23 unique values
0 missing
GATS7pnumeric24 unique values
0 missing
MATS6pnumeric21 unique values
0 missing
P_VSA_e_2numeric31 unique values
0 missing
P_VSA_p_3numeric31 unique values
0 missing
P_VSA_v_3numeric31 unique values
0 missing
RDCHInumeric26 unique values
0 missing
AACnumeric24 unique values
0 missing
AECCnumeric26 unique values
0 missing
ALOGPnumeric31 unique values
0 missing
ALOGP2numeric31 unique values
0 missing
AMRnumeric31 unique values
0 missing
AMWnumeric26 unique values
0 missing
ARRnumeric16 unique values
0 missing
ATS1enumeric24 unique values
0 missing
ATS1inumeric27 unique values
0 missing
ATS1mnumeric26 unique values
0 missing
ATS1pnumeric25 unique values
0 missing
ATS1snumeric25 unique values
0 missing
ATS1vnumeric28 unique values
0 missing
ATS2enumeric27 unique values
0 missing
ATS2inumeric29 unique values
0 missing
ATS2mnumeric28 unique values
0 missing
ATS2pnumeric29 unique values
0 missing
ATS2snumeric25 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
ATS3enumeric26 unique values
0 missing
ATS3inumeric25 unique values
0 missing
ATS3mnumeric28 unique values
0 missing
ATS3pnumeric30 unique values
0 missing
ATS3snumeric24 unique values
0 missing
ATS3vnumeric30 unique values
0 missing
ATS4enumeric26 unique values
0 missing
ATS4inumeric26 unique values
0 missing
ATS4mnumeric30 unique values
0 missing
ATS4pnumeric26 unique values
0 missing
ATS4snumeric25 unique values
0 missing
ATS4vnumeric28 unique values
0 missing
ATS5enumeric26 unique values
0 missing
ATS5inumeric27 unique values
0 missing
ATS5mnumeric28 unique values
0 missing
ATS5pnumeric29 unique values
0 missing
ATS5snumeric24 unique values
0 missing
ATS5vnumeric30 unique values
0 missing
ATS6enumeric26 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATS6mnumeric25 unique values
0 missing
ATS6pnumeric28 unique values
0 missing
ATS6vnumeric30 unique values
0 missing
ATS7enumeric27 unique values
0 missing
ATS7inumeric30 unique values
0 missing
ATS7mnumeric29 unique values
0 missing
ATS7pnumeric26 unique values
0 missing
ATS7snumeric30 unique values
0 missing
ATS7vnumeric30 unique values
0 missing
ATS8enumeric31 unique values
0 missing
ATS8inumeric29 unique values
0 missing
ATS8mnumeric28 unique values
0 missing
ATS8pnumeric32 unique values
0 missing
ATS8snumeric27 unique values
0 missing
ATS8vnumeric29 unique values
0 missing
ATSC1enumeric28 unique values
0 missing
ATSC1inumeric30 unique values
0 missing
ATSC1mnumeric31 unique values
0 missing
ATSC1pnumeric31 unique values
0 missing
ATSC1snumeric32 unique values
0 missing
ATSC1vnumeric31 unique values
0 missing
ATSC2enumeric28 unique values
0 missing
ATSC2inumeric31 unique values
0 missing
ATSC2mnumeric31 unique values
0 missing
ATSC2pnumeric31 unique values
0 missing
ATSC2snumeric32 unique values
0 missing
ATSC2vnumeric31 unique values
0 missing
ATSC3enumeric32 unique values
0 missing
ATSC3inumeric32 unique values
0 missing
ATSC3mnumeric32 unique values
0 missing
ATSC3pnumeric32 unique values
0 missing
ATSC3snumeric32 unique values
0 missing
ATSC3vnumeric32 unique values
0 missing
ATSC4enumeric30 unique values
0 missing
ATSC4inumeric31 unique values
0 missing
ATSC4mnumeric32 unique values
0 missing
ATSC4pnumeric32 unique values
0 missing
ATSC4snumeric32 unique values
0 missing
ATSC4vnumeric32 unique values
0 missing
ATSC5enumeric31 unique values
0 missing
ATSC5inumeric31 unique values
0 missing
ATSC5mnumeric32 unique values
0 missing
ATSC5pnumeric32 unique values
0 missing
ATSC5snumeric32 unique values
0 missing
ATSC5vnumeric32 unique values
0 missing
ATSC6enumeric31 unique values
0 missing
ATSC6inumeric32 unique values
0 missing
ATSC6mnumeric32 unique values
0 missing
ATSC6pnumeric32 unique values
0 missing
ATSC6snumeric32 unique values
0 missing
ATSC6vnumeric32 unique values
0 missing
ATSC7enumeric32 unique values
0 missing
ATSC7inumeric32 unique values
0 missing
ATSC7mnumeric32 unique values
0 missing
ATSC7pnumeric32 unique values
0 missing
ATSC7snumeric32 unique values
0 missing
ATSC7vnumeric32 unique values
0 missing
ATSC8inumeric32 unique values
0 missing
ATSC8mnumeric32 unique values
0 missing
ATSC8pnumeric32 unique values
0 missing
ATSC8snumeric32 unique values
0 missing
ATSC8vnumeric32 unique values
0 missing
BACnumeric14 unique values
0 missing
BBInumeric15 unique values
0 missing
BIC0numeric10 unique values
0 missing
BIC1numeric19 unique values
0 missing
BIDnumeric11 unique values
0 missing
BLInumeric25 unique values
0 missing
C.numeric17 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric4 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric2 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric3 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.042numeric3 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_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric10 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric6 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_LLnumeric10 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DDnumeric4 unique values
0 missing
CATS2D_03_DLnumeric8 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric3 unique values
0 missing
CATS2D_03_LLnumeric10 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric10 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric8 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric6 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_DLnumeric8 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DDnumeric6 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
CATS2D_06_DPnumeric3 unique values
0 missing
CATS2D_06_LLnumeric10 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric5 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CATS2D_07_DLnumeric8 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric10 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric7 unique values
0 missing
CATS2D_08_DLnumeric10 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_DPnumeric3 unique values
0 missing
CATS2D_08_LLnumeric8 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_08_PLnumeric3 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_APnumeric3 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
CATS2D_09_DLnumeric10 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
34
Number of instances (rows) of the dataset.
NumberOfFeatures
294
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
293
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
8.65
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.21
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
0.52
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.52
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
52.19
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
0.4
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.13
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.53
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
34
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-6.09
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
37874.35
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
1.78
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
25.58
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.57
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.
MaxSkewnessOfNumericAtts
5.83
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.79
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
12286.09
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.47
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2
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
2.23
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
1.9
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
230.16
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.12
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
0.05
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-CHEMBL4917
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4917
0 runs - estimation_procedure: 50 times Clustering
Define a new task