Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3460 (TID: 10052), and it has 26 rows and 233 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.

235 features

pXC50 (target)numeric22 unique values
0 missing
molecule_id (row identifier)nominal26 unique values
0 missing
GATS8mnumeric21 unique values
0 missing
O.numeric16 unique values
0 missing
ATSC6snumeric24 unique values
0 missing
AACnumeric22 unique values
0 missing
AECCnumeric21 unique values
0 missing
ALOGPnumeric24 unique values
0 missing
ALOGP2numeric24 unique values
0 missing
AMRnumeric24 unique values
0 missing
AMWnumeric23 unique values
0 missing
ARRnumeric6 unique values
0 missing
ATS1enumeric23 unique values
0 missing
ATS1inumeric21 unique values
0 missing
ATS1mnumeric23 unique values
0 missing
ATS1pnumeric22 unique values
0 missing
ATS1snumeric22 unique values
0 missing
ATS1vnumeric22 unique values
0 missing
ATS2enumeric22 unique values
0 missing
ATS2inumeric22 unique values
0 missing
ATS2mnumeric23 unique values
0 missing
ATS2pnumeric24 unique values
0 missing
ATS2snumeric23 unique values
0 missing
ATS2vnumeric23 unique values
0 missing
ATS3enumeric22 unique values
0 missing
ATS3inumeric21 unique values
0 missing
ATS3mnumeric22 unique values
0 missing
ATS3pnumeric23 unique values
0 missing
ATS3snumeric21 unique values
0 missing
ATS3vnumeric23 unique values
0 missing
ATS4enumeric23 unique values
0 missing
ATS4inumeric24 unique values
0 missing
ATS4mnumeric24 unique values
0 missing
ATS4pnumeric21 unique values
0 missing
ATS4snumeric22 unique values
0 missing
ATS4vnumeric22 unique values
0 missing
ATS5enumeric21 unique values
0 missing
ATS5inumeric22 unique values
0 missing
ATS5mnumeric24 unique values
0 missing
ATS5pnumeric24 unique values
0 missing
ATS5snumeric22 unique values
0 missing
ATS5vnumeric23 unique values
0 missing
ATS6enumeric23 unique values
0 missing
ATS6inumeric24 unique values
0 missing
ATS6mnumeric24 unique values
0 missing
ATS6pnumeric24 unique values
0 missing
ATS6snumeric24 unique values
0 missing
ATS6vnumeric23 unique values
0 missing
ATS7enumeric23 unique values
0 missing
ATS7inumeric22 unique values
0 missing
ATS7mnumeric24 unique values
0 missing
ATS7pnumeric24 unique values
0 missing
ATS7snumeric23 unique values
0 missing
ATS7vnumeric24 unique values
0 missing
ATS8enumeric24 unique values
0 missing
ATS8inumeric22 unique values
0 missing
ATS8mnumeric25 unique values
0 missing
ATS8pnumeric24 unique values
0 missing
ATS8snumeric25 unique values
0 missing
ATS8vnumeric23 unique values
0 missing
ATSC1enumeric20 unique values
0 missing
ATSC1inumeric23 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
ATSC1pnumeric23 unique values
0 missing
ATSC1snumeric24 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
ATSC2enumeric24 unique values
0 missing
ATSC2inumeric24 unique values
0 missing
ATSC2mnumeric23 unique values
0 missing
ATSC2pnumeric24 unique values
0 missing
ATSC2snumeric24 unique values
0 missing
ATSC2vnumeric24 unique values
0 missing
ATSC3enumeric24 unique values
0 missing
ATSC3inumeric24 unique values
0 missing
ATSC3mnumeric24 unique values
0 missing
ATSC3pnumeric24 unique values
0 missing
ATSC3snumeric24 unique values
0 missing
ATSC3vnumeric24 unique values
0 missing
ATSC4enumeric24 unique values
0 missing
ATSC4inumeric24 unique values
0 missing
ATSC4mnumeric24 unique values
0 missing
ATSC4pnumeric24 unique values
0 missing
ATSC4snumeric24 unique values
0 missing
ATSC4vnumeric24 unique values
0 missing
ATSC5enumeric24 unique values
0 missing
ATSC5inumeric23 unique values
0 missing
ATSC5mnumeric24 unique values
0 missing
ATSC5pnumeric24 unique values
0 missing
ATSC5snumeric24 unique values
0 missing
ATSC5vnumeric24 unique values
0 missing
ATSC6enumeric23 unique values
0 missing
ATSC6inumeric24 unique values
0 missing
ATSC6mnumeric24 unique values
0 missing
ATSC6pnumeric24 unique values
0 missing
ATSC6vnumeric23 unique values
0 missing
ATSC7enumeric24 unique values
0 missing
ATSC7inumeric24 unique values
0 missing
ATSC7mnumeric24 unique values
0 missing
ATSC7pnumeric24 unique values
0 missing
ATSC7snumeric24 unique values
0 missing
ATSC7vnumeric24 unique values
0 missing
ATSC8enumeric24 unique values
0 missing
ATSC8inumeric25 unique values
0 missing
ATSC8mnumeric25 unique values
0 missing
ATSC8pnumeric25 unique values
0 missing
ATSC8snumeric25 unique values
0 missing
ATSC8vnumeric25 unique values
0 missing
BACnumeric16 unique values
0 missing
BBInumeric13 unique values
0 missing
BIC0numeric15 unique values
0 missing
BIC1numeric20 unique values
0 missing
BIC2numeric19 unique values
0 missing
BIC3numeric18 unique values
0 missing
BIC4numeric20 unique values
0 missing
BIC5numeric18 unique values
0 missing
BIDnumeric14 unique values
0 missing
BLInumeric21 unique values
0 missing
BLTA96numeric20 unique values
0 missing
BLTD48numeric19 unique values
0 missing
BLTF96numeric20 unique values
0 missing
C.numeric15 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric11 unique values
0 missing
C.003numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric6 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric4 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.040numeric5 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 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_LLnumeric11 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric6 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_02_PPnumeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric4 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric9 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric8 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric5 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric6 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric5 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_DAnumeric7 unique values
0 missing
CATS2D_06_DDnumeric4 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric12 unique values
0 missing
CATS2D_06_NLnumeric4 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric2 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_DLnumeric8 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric11 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_07_PLnumeric3 unique values
0 missing
CATS2D_07_PNnumeric2 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric9 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_APnumeric4 unique values
0 missing
CATS2D_08_DAnumeric8 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_LLnumeric11 unique values
0 missing
CATS2D_08_NLnumeric3 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
CATS2D_09_APnumeric3 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
CATS2D_09_DDnumeric4 unique values
0 missing
CATS2D_09_DLnumeric9 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_DPnumeric2 unique values
0 missing
CATS2D_09_LLnumeric13 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CATS2D_09_PLnumeric4 unique values
0 missing
CENTnumeric23 unique values
0 missing
Chi0_AEA.bo.numeric21 unique values
0 missing
Chi0_AEA.dm.numeric21 unique values
0 missing
Chi0_AEA.ed.numeric21 unique values
0 missing
Chi0_AEA.ri.numeric21 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
26
Number of instances (rows) of the dataset.
NumberOfFeatures
235
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
234
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
9.04
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
5.1
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
-0.25
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.86
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
13.97
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
-0.47
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.14
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.55
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
26
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.55
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
7948.62
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
8.83
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
99.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.67
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.85
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
5.1
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
0.93
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
2473.24
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.33
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.98
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
0.81
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
6.15
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
53.31
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.91
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.48
Average class difference between consecutive instances.
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3460
0 runs - estimation_procedure: 50 times Clustering
Define a new task