Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035

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: CHEMBL5035 (TID: 20059), and it has 67 rows and 237 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.

239 features

pXC50 (target)numeric53 unique values
0 missing
molecule_id (row identifier)nominal67 unique values
0 missing
AACnumeric32 unique values
0 missing
AECCnumeric20 unique values
0 missing
ALOGPnumeric49 unique values
0 missing
ALOGP2numeric49 unique values
0 missing
AMRnumeric49 unique values
0 missing
AMWnumeric49 unique values
0 missing
ARRnumeric17 unique values
0 missing
ATS1enumeric48 unique values
0 missing
ATS1inumeric48 unique values
0 missing
ATS1mnumeric49 unique values
0 missing
ATS1pnumeric49 unique values
0 missing
ATS1snumeric51 unique values
0 missing
ATS1vnumeric46 unique values
0 missing
ATS2enumeric48 unique values
0 missing
ATS2inumeric48 unique values
0 missing
ATS2mnumeric46 unique values
0 missing
ATS2pnumeric48 unique values
0 missing
ATS2snumeric51 unique values
0 missing
ATS2vnumeric48 unique values
0 missing
ATS3enumeric50 unique values
0 missing
ATS3inumeric47 unique values
0 missing
ATS3mnumeric50 unique values
0 missing
ATS3pnumeric49 unique values
0 missing
ATS3snumeric51 unique values
0 missing
ATS3vnumeric50 unique values
0 missing
ATS4enumeric51 unique values
0 missing
ATS4inumeric50 unique values
0 missing
ATS4mnumeric51 unique values
0 missing
ATS4pnumeric52 unique values
0 missing
ATS4snumeric51 unique values
0 missing
ATS4vnumeric50 unique values
0 missing
ATS5enumeric50 unique values
0 missing
ATS5inumeric48 unique values
0 missing
ATS5mnumeric51 unique values
0 missing
ATS5pnumeric52 unique values
0 missing
ATS5snumeric50 unique values
0 missing
ATS5vnumeric52 unique values
0 missing
ATS6enumeric48 unique values
0 missing
ATS6inumeric46 unique values
0 missing
ATS6mnumeric51 unique values
0 missing
ATS6pnumeric51 unique values
0 missing
ATS6snumeric50 unique values
0 missing
ATS6vnumeric51 unique values
0 missing
ATS7enumeric49 unique values
0 missing
ATS7inumeric49 unique values
0 missing
ATS7mnumeric52 unique values
0 missing
ATS7pnumeric53 unique values
0 missing
ATS7snumeric49 unique values
0 missing
ATS7vnumeric50 unique values
0 missing
ATS8enumeric50 unique values
0 missing
ATS8inumeric51 unique values
0 missing
ATS8mnumeric51 unique values
0 missing
ATS8pnumeric53 unique values
0 missing
ATS8snumeric51 unique values
0 missing
ATS8vnumeric50 unique values
0 missing
ATSC1enumeric38 unique values
0 missing
ATSC1inumeric44 unique values
0 missing
ATSC1mnumeric49 unique values
0 missing
ATSC1pnumeric49 unique values
0 missing
ATSC1snumeric50 unique values
0 missing
ATSC1vnumeric47 unique values
0 missing
ATSC2enumeric48 unique values
0 missing
ATSC2inumeric49 unique values
0 missing
ATSC2mnumeric49 unique values
0 missing
ATSC2pnumeric49 unique values
0 missing
ATSC2snumeric53 unique values
0 missing
ATSC2vnumeric49 unique values
0 missing
ATSC3enumeric49 unique values
0 missing
ATSC3inumeric50 unique values
0 missing
ATSC3mnumeric51 unique values
0 missing
ATSC3pnumeric51 unique values
0 missing
ATSC3snumeric53 unique values
0 missing
ATSC3vnumeric51 unique values
0 missing
ATSC4enumeric51 unique values
0 missing
ATSC4inumeric52 unique values
0 missing
ATSC4mnumeric53 unique values
0 missing
ATSC4pnumeric53 unique values
0 missing
ATSC4snumeric53 unique values
0 missing
ATSC4vnumeric53 unique values
0 missing
ATSC5enumeric51 unique values
0 missing
ATSC5inumeric51 unique values
0 missing
ATSC5mnumeric53 unique values
0 missing
ATSC5pnumeric53 unique values
0 missing
ATSC5snumeric52 unique values
0 missing
ATSC5vnumeric53 unique values
0 missing
ATSC6enumeric50 unique values
0 missing
ATSC6inumeric50 unique values
0 missing
ATSC6mnumeric53 unique values
0 missing
ATSC6pnumeric53 unique values
0 missing
ATSC6snumeric53 unique values
0 missing
ATSC6vnumeric53 unique values
0 missing
ATSC7enumeric47 unique values
0 missing
ATSC7inumeric48 unique values
0 missing
ATSC7mnumeric53 unique values
0 missing
ATSC7pnumeric53 unique values
0 missing
ATSC7snumeric53 unique values
0 missing
ATSC7vnumeric53 unique values
0 missing
ATSC8enumeric53 unique values
0 missing
ATSC8inumeric50 unique values
0 missing
ATSC8mnumeric53 unique values
0 missing
ATSC8pnumeric53 unique values
0 missing
ATSC8snumeric53 unique values
0 missing
ATSC8vnumeric53 unique values
0 missing
BACnumeric8 unique values
0 missing
BBInumeric16 unique values
0 missing
BIC0numeric28 unique values
0 missing
BIC1numeric31 unique values
0 missing
BIC2numeric35 unique values
0 missing
BIC3numeric28 unique values
0 missing
BIC4numeric20 unique values
0 missing
BIC5numeric20 unique values
0 missing
BIDnumeric17 unique values
0 missing
BLInumeric41 unique values
0 missing
BLTA96numeric42 unique values
0 missing
BLTD48numeric42 unique values
0 missing
BLTF96numeric43 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric19 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric4 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
C.012numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric4 unique values
0 missing
C.029numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
CATS2D_01_APnumeric2 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_01_PNnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CATS2D_03_PLnumeric4 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric8 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_ANnumeric2 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_06_LLnumeric6 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric7 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric2 unique values
0 missing
CATS2D_07_LLnumeric4 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric10 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_LLnumeric5 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_08_PLnumeric3 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric7 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
CENTnumeric20 unique values
0 missing
Chi0_AEA.bo.numeric19 unique values
0 missing
Chi0_AEA.dm.numeric19 unique values
0 missing
Chi0_AEA.ed.numeric19 unique values
0 missing
Chi0_AEA.ri.numeric19 unique values
0 missing
Chi0_EAnumeric19 unique values
0 missing
Chi0_EA.bo.numeric23 unique values
0 missing
Chi0_EA.dm.numeric46 unique values
0 missing
Chi0_EA.ed.numeric20 unique values
0 missing
Chi0_EA.ri.numeric50 unique values
0 missing
Chi1_AEA.bo.numeric20 unique values
0 missing
Chi1_AEA.dm.numeric20 unique values
0 missing
Chi1_AEA.ed.numeric20 unique values
0 missing
Chi1_AEA.ri.numeric20 unique values
0 missing
Chi1_EAnumeric20 unique values
0 missing
Chi1_EA.bo.numeric24 unique values
0 missing
Chi1_EA.dm.numeric47 unique values
0 missing
Chi1_EA.ed.numeric20 unique values
0 missing
Chi1_EA.ri.numeric52 unique values
0 missing
CIC0numeric36 unique values
0 missing
CIC1numeric30 unique values
0 missing
CIC2numeric38 unique values
0 missing
CIC3numeric34 unique values
0 missing
CIC4numeric25 unique values
0 missing
CIC5numeric23 unique values
0 missing
CIDnumeric18 unique values
0 missing
Cl.086numeric2 unique values
0 missing
Cl.089numeric3 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric20 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
67
Number of instances (rows) of the dataset.
NumberOfFeatures
239
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
238
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
3.57
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.43
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
1.18
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.51
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.43
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
0.01
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.8
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.41
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
67
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.48
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
1175.9
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
6.92
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
99.58
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.03
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-8.19
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.42
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
8.19
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
2.27
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
658.58
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.57
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.26
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
0.29
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
8.82
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
13.56
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.45
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.3
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-CHEMBL5035
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5035
0 runs - estimation_procedure: 50 times Clustering
Define a new task