Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757

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: CHEMBL2757 (TID: 10463), and it has 30 rows and 236 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.

238 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal30 unique values
0 missing
MATS3snumeric26 unique values
0 missing
MATS3enumeric28 unique values
0 missing
SsssCHnumeric27 unique values
0 missing
AACnumeric24 unique values
0 missing
AECCnumeric25 unique values
0 missing
ALOGPnumeric29 unique values
0 missing
ALOGP2numeric29 unique values
0 missing
AMRnumeric29 unique values
0 missing
AMWnumeric26 unique values
0 missing
ARRnumeric17 unique values
0 missing
ATS1enumeric27 unique values
0 missing
ATS1inumeric26 unique values
0 missing
ATS1mnumeric27 unique values
0 missing
ATS1pnumeric25 unique values
0 missing
ATS1snumeric28 unique values
0 missing
ATS1vnumeric27 unique values
0 missing
ATS2enumeric27 unique values
0 missing
ATS2inumeric26 unique values
0 missing
ATS2mnumeric27 unique values
0 missing
ATS2pnumeric27 unique values
0 missing
ATS2snumeric28 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
ATS3enumeric28 unique values
0 missing
ATS3inumeric29 unique values
0 missing
ATS3mnumeric28 unique values
0 missing
ATS3pnumeric29 unique values
0 missing
ATS3snumeric27 unique values
0 missing
ATS3vnumeric29 unique values
0 missing
ATS4enumeric29 unique values
0 missing
ATS4inumeric29 unique values
0 missing
ATS4mnumeric28 unique values
0 missing
ATS4pnumeric30 unique values
0 missing
ATS4snumeric30 unique values
0 missing
ATS4vnumeric30 unique values
0 missing
ATS5enumeric30 unique values
0 missing
ATS5inumeric30 unique values
0 missing
ATS5mnumeric28 unique values
0 missing
ATS5pnumeric30 unique values
0 missing
ATS5snumeric29 unique values
0 missing
ATS5vnumeric28 unique values
0 missing
ATS6enumeric29 unique values
0 missing
ATS6inumeric29 unique values
0 missing
ATS6mnumeric28 unique values
0 missing
ATS6pnumeric30 unique values
0 missing
ATS6snumeric30 unique values
0 missing
ATS6vnumeric30 unique values
0 missing
ATS7enumeric30 unique values
0 missing
ATS7inumeric29 unique values
0 missing
ATS7mnumeric30 unique values
0 missing
ATS7pnumeric30 unique values
0 missing
ATS7snumeric29 unique values
0 missing
ATS7vnumeric29 unique values
0 missing
ATS8enumeric30 unique values
0 missing
ATS8inumeric30 unique values
0 missing
ATS8mnumeric30 unique values
0 missing
ATS8pnumeric29 unique values
0 missing
ATS8snumeric30 unique values
0 missing
ATS8vnumeric30 unique values
0 missing
ATSC1enumeric25 unique values
0 missing
ATSC1inumeric26 unique values
0 missing
ATSC1mnumeric27 unique values
0 missing
ATSC1pnumeric27 unique values
0 missing
ATSC1snumeric28 unique values
0 missing
ATSC1vnumeric27 unique values
0 missing
ATSC2enumeric25 unique values
0 missing
ATSC2inumeric26 unique values
0 missing
ATSC2mnumeric27 unique values
0 missing
ATSC2pnumeric27 unique values
0 missing
ATSC2snumeric30 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
ATSC3enumeric27 unique values
0 missing
ATSC3inumeric27 unique values
0 missing
ATSC3mnumeric29 unique values
0 missing
ATSC3pnumeric28 unique values
0 missing
ATSC3snumeric30 unique values
0 missing
ATSC3vnumeric29 unique values
0 missing
ATSC4enumeric30 unique values
0 missing
ATSC4inumeric29 unique values
0 missing
ATSC4mnumeric30 unique values
0 missing
ATSC4pnumeric30 unique values
0 missing
ATSC4snumeric30 unique values
0 missing
ATSC4vnumeric30 unique values
0 missing
ATSC5enumeric29 unique values
0 missing
ATSC5inumeric29 unique values
0 missing
ATSC5mnumeric30 unique values
0 missing
ATSC5pnumeric30 unique values
0 missing
ATSC5snumeric30 unique values
0 missing
ATSC5vnumeric30 unique values
0 missing
ATSC6enumeric29 unique values
0 missing
ATSC6inumeric29 unique values
0 missing
ATSC6mnumeric30 unique values
0 missing
ATSC6pnumeric30 unique values
0 missing
ATSC6snumeric30 unique values
0 missing
ATSC6vnumeric30 unique values
0 missing
ATSC7enumeric29 unique values
0 missing
ATSC7inumeric29 unique values
0 missing
ATSC7mnumeric29 unique values
0 missing
ATSC7pnumeric30 unique values
0 missing
ATSC7snumeric30 unique values
0 missing
ATSC7vnumeric30 unique values
0 missing
ATSC8enumeric28 unique values
0 missing
ATSC8inumeric30 unique values
0 missing
ATSC8mnumeric30 unique values
0 missing
ATSC8pnumeric30 unique values
0 missing
ATSC8snumeric30 unique values
0 missing
ATSC8vnumeric30 unique values
0 missing
BACnumeric8 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric24 unique values
0 missing
BIC1numeric25 unique values
0 missing
BIC2numeric25 unique values
0 missing
BIC3numeric24 unique values
0 missing
BIC4numeric24 unique values
0 missing
BIC5numeric23 unique values
0 missing
BIDnumeric15 unique values
0 missing
BLInumeric28 unique values
0 missing
BLTA96numeric23 unique values
0 missing
BLTD48numeric25 unique values
0 missing
BLTF96numeric24 unique values
0 missing
C.numeric22 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric5 unique values
0 missing
C.009numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric4 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.032numeric4 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 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_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric10 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_02_DLnumeric8 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_LLnumeric14 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric6 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric10 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_APnumeric4 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_DPnumeric3 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric4 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric6 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_DLnumeric6 unique values
0 missing
CATS2D_05_LLnumeric6 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_06_ANnumeric2 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_DLnumeric9 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CATS2D_06_PLnumeric5 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric9 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
CATS2D_07_DPnumeric3 unique values
0 missing
CATS2D_07_LLnumeric8 unique values
0 missing
CATS2D_07_PLnumeric4 unique values
0 missing
CATS2D_07_PPnumeric2 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric8 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric7 unique values
0 missing
CATS2D_08_DNnumeric3 unique values
0 missing
CATS2D_08_DPnumeric4 unique values
0 missing
CATS2D_08_LLnumeric8 unique values
0 missing
CATS2D_08_PLnumeric4 unique values
0 missing
CATS2D_08_PNnumeric2 unique values
0 missing
CATS2D_08_PPnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric4 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric7 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_DPnumeric2 unique values
0 missing
CATS2D_09_LLnumeric11 unique values
0 missing
CATS2D_09_PLnumeric5 unique values
0 missing
CENTnumeric25 unique values
0 missing
Chi0_AEA.bo.numeric20 unique values
0 missing
Chi0_AEA.dm.numeric20 unique values
0 missing
Chi0_AEA.ed.numeric20 unique values
0 missing
Chi0_AEA.ri.numeric20 unique values
0 missing
Chi0_EAnumeric20 unique values
0 missing
Chi0_EA.bo.numeric24 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
30
Number of instances (rows) of the dataset.
NumberOfFeatures
238
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
237
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
7.93
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.01
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
1.29
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.93
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.23
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
0.74
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.78
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
30
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.89
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
1182.77
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
4.9
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
5.52
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.16
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
5.48
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
1.93
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
760.38
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.7
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.99
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
0.33
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
4.51
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
10.86
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.33
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.43
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.23
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-CHEMBL2757
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2757
0 runs - estimation_procedure: 50 times Clustering
Define a new task