Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542

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: CHEMBL3542 (TID: 100824), and it has 79 rows and 260 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.

262 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal79 unique values
0 missing
Chi1_EA.bo.numeric79 unique values
0 missing
AACnumeric74 unique values
0 missing
Chi1_EA.dm.numeric78 unique values
0 missing
AECCnumeric79 unique values
0 missing
Chi1_EA.ed.numeric79 unique values
0 missing
ALOGPnumeric79 unique values
0 missing
Chi1_EA.ri.numeric79 unique values
0 missing
ALOGP2numeric79 unique values
0 missing
CIC0numeric76 unique values
0 missing
AMRnumeric79 unique values
0 missing
AMWnumeric75 unique values
0 missing
ARRnumeric64 unique values
0 missing
ATS1enumeric76 unique values
0 missing
ATS1inumeric75 unique values
0 missing
ATS1mnumeric75 unique values
0 missing
ATS1pnumeric74 unique values
0 missing
ATS1snumeric74 unique values
0 missing
ATS1vnumeric73 unique values
0 missing
ATS2enumeric75 unique values
0 missing
ATS2inumeric77 unique values
0 missing
ATS2mnumeric76 unique values
0 missing
ATS2pnumeric76 unique values
0 missing
ATS2snumeric79 unique values
0 missing
ATS2vnumeric78 unique values
0 missing
ATS3enumeric77 unique values
0 missing
ATS3inumeric75 unique values
0 missing
ATS3mnumeric75 unique values
0 missing
ATS3pnumeric76 unique values
0 missing
ATS3snumeric72 unique values
0 missing
ATS3vnumeric75 unique values
0 missing
ATS4enumeric75 unique values
0 missing
ATS4inumeric79 unique values
0 missing
ATS4mnumeric76 unique values
0 missing
ATS4pnumeric74 unique values
0 missing
ATS4snumeric78 unique values
0 missing
ATS4vnumeric77 unique values
0 missing
ATS5enumeric77 unique values
0 missing
ATS5inumeric77 unique values
0 missing
ATS5mnumeric76 unique values
0 missing
ATS5pnumeric78 unique values
0 missing
ATS5snumeric78 unique values
0 missing
ATS5vnumeric77 unique values
0 missing
ATS6enumeric75 unique values
0 missing
ATS6inumeric77 unique values
0 missing
ATS6mnumeric76 unique values
0 missing
ATS6pnumeric77 unique values
0 missing
ATS6snumeric78 unique values
0 missing
ATS6vnumeric77 unique values
0 missing
ATS7enumeric78 unique values
0 missing
ATS7inumeric78 unique values
0 missing
ATS7mnumeric78 unique values
0 missing
ATS7pnumeric77 unique values
0 missing
ATS7snumeric77 unique values
0 missing
ATS7vnumeric78 unique values
0 missing
ATS8enumeric76 unique values
0 missing
ATS8inumeric77 unique values
0 missing
ATS8mnumeric78 unique values
0 missing
ATS8pnumeric78 unique values
0 missing
ATS8snumeric79 unique values
0 missing
ATS8vnumeric77 unique values
0 missing
ATSC1enumeric70 unique values
0 missing
ATSC1inumeric75 unique values
0 missing
ATSC1mnumeric77 unique values
0 missing
ATSC1pnumeric78 unique values
0 missing
ATSC1snumeric79 unique values
0 missing
ATSC1vnumeric78 unique values
0 missing
ATSC2enumeric71 unique values
0 missing
ATSC2inumeric75 unique values
0 missing
ATSC2mnumeric78 unique values
0 missing
ATSC2pnumeric78 unique values
0 missing
ATSC2snumeric79 unique values
0 missing
ATSC2vnumeric79 unique values
0 missing
ATSC3enumeric77 unique values
0 missing
ATSC3inumeric78 unique values
0 missing
ATSC3mnumeric79 unique values
0 missing
ATSC3pnumeric79 unique values
0 missing
ATSC3snumeric79 unique values
0 missing
ATSC3vnumeric78 unique values
0 missing
ATSC4enumeric73 unique values
0 missing
ATSC4inumeric77 unique values
0 missing
ATSC4mnumeric79 unique values
0 missing
ATSC4pnumeric79 unique values
0 missing
ATSC4snumeric79 unique values
0 missing
ATSC4vnumeric79 unique values
0 missing
ATSC5enumeric77 unique values
0 missing
ATSC5inumeric78 unique values
0 missing
ATSC5mnumeric79 unique values
0 missing
ATSC5pnumeric79 unique values
0 missing
ATSC5snumeric79 unique values
0 missing
ATSC5vnumeric79 unique values
0 missing
ATSC6enumeric78 unique values
0 missing
ATSC6inumeric77 unique values
0 missing
ATSC6mnumeric79 unique values
0 missing
ATSC6pnumeric79 unique values
0 missing
ATSC6snumeric79 unique values
0 missing
ATSC6vnumeric79 unique values
0 missing
ATSC7enumeric77 unique values
0 missing
ATSC7inumeric78 unique values
0 missing
ATSC7mnumeric79 unique values
0 missing
ATSC7pnumeric78 unique values
0 missing
ATSC7snumeric79 unique values
0 missing
ATSC7vnumeric79 unique values
0 missing
ATSC8enumeric78 unique values
0 missing
ATSC8inumeric76 unique values
0 missing
ATSC8mnumeric79 unique values
0 missing
ATSC8pnumeric79 unique values
0 missing
ATSC8snumeric79 unique values
0 missing
ATSC8vnumeric79 unique values
0 missing
BACnumeric35 unique values
0 missing
BBInumeric39 unique values
0 missing
BIC0numeric50 unique values
0 missing
BIC1numeric66 unique values
0 missing
BIC2numeric66 unique values
0 missing
BIC3numeric57 unique values
0 missing
BIC4numeric57 unique values
0 missing
BIC5numeric57 unique values
0 missing
BIDnumeric47 unique values
0 missing
BLInumeric63 unique values
0 missing
BLTA96numeric71 unique values
0 missing
BLTD48numeric69 unique values
0 missing
BLTF96numeric68 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric64 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric5 unique values
0 missing
C.006numeric10 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.013numeric3 unique values
0 missing
C.014numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric4 unique values
0 missing
C.017numeric3 unique values
0 missing
C.019numeric2 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric3 unique values
0 missing
C.024numeric14 unique values
0 missing
C.025numeric8 unique values
0 missing
C.026numeric8 unique values
0 missing
C.027numeric4 unique values
0 missing
C.028numeric4 unique values
0 missing
C.029numeric4 unique values
0 missing
C.030numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric5 unique values
0 missing
C.035numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
C.044numeric2 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_AAnumeric4 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric16 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric6 unique values
0 missing
CATS2D_02_ALnumeric13 unique values
0 missing
CATS2D_02_APnumeric4 unique values
0 missing
CATS2D_02_DAnumeric7 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric9 unique values
0 missing
CATS2D_02_LLnumeric17 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric6 unique values
0 missing
CATS2D_03_ALnumeric14 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric9 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric17 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric6 unique values
0 missing
CATS2D_04_ALnumeric17 unique values
0 missing
CATS2D_04_APnumeric4 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_DPnumeric3 unique values
0 missing
CATS2D_04_LLnumeric17 unique values
0 missing
CATS2D_04_PLnumeric4 unique values
0 missing
CATS2D_04_PPnumeric2 unique values
0 missing
CATS2D_05_AAnumeric7 unique values
0 missing
CATS2D_05_ALnumeric17 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_DLnumeric9 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
CATS2D_05_LLnumeric18 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric6 unique values
0 missing
CATS2D_06_ALnumeric15 unique values
0 missing
CATS2D_06_APnumeric3 unique values
0 missing
CATS2D_06_DAnumeric5 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric12 unique values
0 missing
CATS2D_06_LLnumeric19 unique values
0 missing
CATS2D_06_PLnumeric5 unique values
0 missing
CATS2D_07_AAnumeric7 unique values
0 missing
CATS2D_07_ALnumeric15 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric3 unique values
0 missing
CATS2D_07_DAnumeric5 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric11 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric17 unique values
0 missing
CATS2D_07_PLnumeric5 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
CATS2D_08_ALnumeric13 unique values
0 missing
CATS2D_08_APnumeric3 unique values
0 missing
CATS2D_08_DAnumeric6 unique values
0 missing
CATS2D_08_DDnumeric3 unique values
0 missing
CATS2D_08_DLnumeric7 unique values
0 missing
CATS2D_08_DPnumeric3 unique values
0 missing
CATS2D_08_LLnumeric15 unique values
0 missing
CATS2D_08_PLnumeric6 unique values
0 missing
CATS2D_08_PPnumeric2 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
CATS2D_09_ALnumeric13 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
CATS2D_09_DLnumeric8 unique values
0 missing
CATS2D_09_DPnumeric3 unique values
0 missing
CATS2D_09_LLnumeric13 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CATS2D_09_PLnumeric4 unique values
0 missing
CENTnumeric78 unique values
0 missing
Chi0_AEA.bo.numeric79 unique values
0 missing
Chi0_AEA.dm.numeric79 unique values
0 missing
Chi0_AEA.ed.numeric79 unique values
0 missing
Chi0_AEA.ri.numeric79 unique values
0 missing
Chi0_EAnumeric79 unique values
0 missing
Chi0_EA.bo.numeric79 unique values
0 missing
Chi0_EA.dm.numeric78 unique values
0 missing
Chi0_EA.ed.numeric79 unique values
0 missing
Chi0_EA.ri.numeric79 unique values
0 missing
Chi1_AEA.bo.numeric78 unique values
0 missing
Chi1_AEA.dm.numeric78 unique values
0 missing
Chi1_AEA.ed.numeric78 unique values
0 missing
Chi1_AEA.ri.numeric78 unique values
0 missing
Chi1_EAnumeric78 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
79
Number of instances (rows) of the dataset.
NumberOfFeatures
262
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
261
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
3.32
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.74
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
1.59
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
6.96
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
0.86
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.97
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.52
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
79
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.98
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
1946.59
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
5.05
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
99.62
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.16
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.57
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.38
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
8.89
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.19
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1055.04
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.21
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.12
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
0.24
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
7.73
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
14.79
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.03
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.74
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.29
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-CHEMBL3542
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3542
0 runs - estimation_procedure: 50 times Clustering
Define a new task