Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136

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: CHEMBL1795136 (TID: 104216), and it has 10 rows and 306 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.

308 features

pXC50 (target)numeric9 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
CATS2D_05_DPnumeric4 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
AMWnumeric10 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
C.001numeric5 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
C.003numeric4 unique values
0 missing
CATS2D_06_AAnumeric5 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
CATS2D_06_ANnumeric3 unique values
0 missing
CATS2D_09_ALnumeric6 unique values
0 missing
CATS2D_06_APnumeric3 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
DECCnumeric10 unique values
0 missing
CATS2D_06_DDnumeric4 unique values
0 missing
Eig01_AEA.dm.numeric10 unique values
0 missing
CATS2D_06_DLnumeric8 unique values
0 missing
Eig01_EA.dm.numeric7 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
GATS1mnumeric10 unique values
0 missing
CATS2D_06_DPnumeric3 unique values
0 missing
GATS1snumeric10 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
GATS1vnumeric10 unique values
0 missing
CATS2D_06_NLnumeric4 unique values
0 missing
GATS2enumeric10 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
GATS2snumeric10 unique values
0 missing
CATS2D_06_PPnumeric2 unique values
0 missing
GATS7enumeric10 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
GATS7mnumeric10 unique values
0 missing
CATS2D_07_ALnumeric7 unique values
0 missing
H.046numeric6 unique values
0 missing
CATS2D_07_ANnumeric4 unique values
0 missing
JGI2numeric9 unique values
0 missing
CATS2D_07_APnumeric4 unique values
0 missing
MATS1pnumeric10 unique values
0 missing
CATS2D_07_DAnumeric6 unique values
0 missing
MATS1snumeric10 unique values
0 missing
CATS2D_07_DDnumeric4 unique values
0 missing
MATS2enumeric10 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
MATS2snumeric10 unique values
0 missing
CATS2D_07_DNnumeric3 unique values
0 missing
MATS6pnumeric10 unique values
0 missing
CATS2D_07_DPnumeric4 unique values
0 missing
MATS7inumeric10 unique values
0 missing
CATS2D_07_LLnumeric8 unique values
0 missing
MATS7pnumeric10 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
MATS7vnumeric10 unique values
0 missing
CATS2D_07_PLnumeric4 unique values
0 missing
MLOGP2numeric10 unique values
0 missing
CATS2D_07_PNnumeric2 unique values
0 missing
Mvnumeric9 unique values
0 missing
CATS2D_07_PPnumeric3 unique values
0 missing
nBMnumeric8 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
nCtnumeric4 unique values
0 missing
CATS2D_08_ANnumeric3 unique values
0 missing
NsCH3numeric5 unique values
0 missing
CATS2D_08_APnumeric3 unique values
0 missing
P_VSA_i_2numeric10 unique values
0 missing
CATS2D_08_DAnumeric7 unique values
0 missing
P_VSA_LogP_1numeric6 unique values
0 missing
CATS2D_08_DDnumeric4 unique values
0 missing
P_VSA_LogP_5numeric8 unique values
0 missing
CATS2D_08_DLnumeric8 unique values
0 missing
P_VSA_MR_5numeric9 unique values
0 missing
CATS2D_08_DNnumeric4 unique values
0 missing
P_VSA_MR_6numeric10 unique values
0 missing
CATS2D_08_DPnumeric3 unique values
0 missing
SM02_EA.dm.numeric9 unique values
0 missing
CATS2D_08_LLnumeric9 unique values
0 missing
SM03_EA.dm.numeric6 unique values
0 missing
CATS2D_08_NLnumeric5 unique values
0 missing
SM04_EA.dm.numeric9 unique values
0 missing
CATS2D_08_NNnumeric2 unique values
0 missing
SM05_EA.dm.numeric7 unique values
0 missing
CATS2D_08_PLnumeric4 unique values
0 missing
SM06_EA.dm.numeric9 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
SM07_EA.dm.numeric7 unique values
0 missing
CATS2D_09_ANnumeric3 unique values
0 missing
SM08_EA.dm.numeric9 unique values
0 missing
CATS2D_09_APnumeric3 unique values
0 missing
SM09_EA.dm.numeric7 unique values
0 missing
CATS2D_09_DAnumeric6 unique values
0 missing
SM10_EA.dm.numeric9 unique values
0 missing
CATS2D_09_DDnumeric5 unique values
0 missing
SM11_EA.dm.numeric7 unique values
0 missing
CATS2D_09_DLnumeric9 unique values
0 missing
SM12_EA.dm.numeric9 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
SM13_EA.dm.numeric7 unique values
0 missing
CATS2D_09_DPnumeric4 unique values
0 missing
SM14_EA.dm.numeric9 unique values
0 missing
SM15_EA.dm.numeric7 unique values
0 missing
SpDiam_AEA.ed.numeric10 unique values
0 missing
SpDiam_EA.dm.numeric7 unique values
0 missing
SpMAD_EA.ri.numeric10 unique values
0 missing
SpMax1_Bh.i.numeric10 unique values
0 missing
SpMax1_Bh.s.numeric9 unique values
0 missing
SpMax2_Bh.e.numeric9 unique values
0 missing
SpMax2_Bh.i.numeric8 unique values
0 missing
SpMax3_Bh.m.numeric10 unique values
0 missing
SpMax3_Bh.p.numeric10 unique values
0 missing
SpMax5_Bh.e.numeric10 unique values
0 missing
SpMax_AEA.dm.numeric10 unique values
0 missing
SpMax_EA.dm.numeric7 unique values
0 missing
SpMin1_Bh.m.numeric9 unique values
0 missing
SsCH3numeric5 unique values
0 missing
Ucnumeric8 unique values
0 missing
AACnumeric10 unique values
0 missing
AECCnumeric10 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
ARRnumeric5 unique values
0 missing
ATS1enumeric10 unique values
0 missing
ATS1inumeric10 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3snumeric10 unique values
0 missing
ATS3vnumeric10 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4mnumeric10 unique values
0 missing
ATS4pnumeric10 unique values
0 missing
ATS4snumeric10 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
ATS5enumeric10 unique values
0 missing
ATS5inumeric10 unique values
0 missing
ATS5mnumeric10 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
ATS5snumeric10 unique values
0 missing
ATS5vnumeric10 unique values
0 missing
ATS6enumeric10 unique values
0 missing
ATS6inumeric10 unique values
0 missing
ATS6mnumeric10 unique values
0 missing
ATS6pnumeric10 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
ATS7enumeric10 unique values
0 missing
ATS7inumeric10 unique values
0 missing
ATS7mnumeric10 unique values
0 missing
ATS7pnumeric10 unique values
0 missing
ATS7snumeric10 unique values
0 missing
ATS7vnumeric10 unique values
0 missing
ATS8enumeric10 unique values
0 missing
ATS8inumeric10 unique values
0 missing
ATS8mnumeric10 unique values
0 missing
ATS8pnumeric10 unique values
0 missing
ATS8snumeric10 unique values
0 missing
ATS8vnumeric10 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
ATSC1inumeric9 unique values
0 missing
ATSC1mnumeric10 unique values
0 missing
ATSC1pnumeric10 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATSC2mnumeric10 unique values
0 missing
ATSC2pnumeric10 unique values
0 missing
ATSC2snumeric10 unique values
0 missing
ATSC2vnumeric10 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
ATSC3inumeric10 unique values
0 missing
ATSC3mnumeric10 unique values
0 missing
ATSC3pnumeric10 unique values
0 missing
ATSC3snumeric10 unique values
0 missing
ATSC3vnumeric10 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
ATSC4inumeric10 unique values
0 missing
ATSC4mnumeric10 unique values
0 missing
ATSC4pnumeric10 unique values
0 missing
ATSC4snumeric10 unique values
0 missing
ATSC4vnumeric10 unique values
0 missing
ATSC5enumeric10 unique values
0 missing
ATSC5inumeric10 unique values
0 missing
ATSC5mnumeric10 unique values
0 missing
ATSC5pnumeric10 unique values
0 missing
ATSC5snumeric10 unique values
0 missing
ATSC5vnumeric10 unique values
0 missing
ATSC6enumeric10 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
ATSC6mnumeric10 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
ATSC6snumeric10 unique values
0 missing
ATSC6vnumeric10 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC7mnumeric10 unique values
0 missing
ATSC7pnumeric10 unique values
0 missing
ATSC7snumeric10 unique values
0 missing
ATSC7vnumeric10 unique values
0 missing
ATSC8enumeric10 unique values
0 missing
ATSC8inumeric10 unique values
0 missing
ATSC8mnumeric10 unique values
0 missing
ATSC8pnumeric10 unique values
0 missing
ATSC8snumeric10 unique values
0 missing
ATSC8vnumeric10 unique values
0 missing
BACnumeric10 unique values
0 missing
BBInumeric10 unique values
0 missing
BIC0numeric10 unique values
0 missing
BIC1numeric10 unique values
0 missing
BIC2numeric9 unique values
0 missing
BIC3numeric10 unique values
0 missing
BIC4numeric10 unique values
0 missing
BIC5numeric10 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric10 unique values
0 missing
BLTA96numeric10 unique values
0 missing
BLTD48numeric10 unique values
0 missing
BLTF96numeric10 unique values
0 missing
C.numeric10 unique values
0 missing
C.002numeric7 unique values
0 missing
C.004numeric2 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric7 unique values
0 missing
C.009numeric2 unique values
0 missing
C.015numeric3 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric4 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric5 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.037numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric6 unique values
0 missing
C.041numeric3 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_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric4 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
CATS2D_01_LLnumeric9 unique values
0 missing
CATS2D_01_NLnumeric4 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_DPnumeric3 unique values
0 missing
CATS2D_02_LLnumeric7 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_02_PPnumeric3 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
CATS2D_03_DDnumeric6 unique values
0 missing
CATS2D_03_DLnumeric8 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric6 unique values
0 missing
CATS2D_03_NLnumeric4 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric4 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_DNnumeric3 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric5 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
CATS2D_04_PLnumeric4 unique values
0 missing
CATS2D_04_PNnumeric2 unique values
0 missing
CATS2D_05_AAnumeric6 unique values
0 missing
CATS2D_05_ALnumeric8 unique values
0 missing
CATS2D_05_ANnumeric4 unique values
0 missing
CATS2D_05_APnumeric4 unique values
0 missing
CATS2D_05_DAnumeric8 unique values
0 missing
CATS2D_05_DDnumeric4 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_DNnumeric4 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
10
Number of instances (rows) of the dataset.
NumberOfFeatures
308
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
307
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
30.8
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.77
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
0.97
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.61
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
19.36
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
1.2
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.25
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.79
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
10
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.65
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
452.18
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
3.61
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
99.68
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.8
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.06
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.32
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.16
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
1.79
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
805.38
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.29
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
6.19
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
0.97
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
2.02
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
16.46
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.11
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.51
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.74
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-CHEMBL1795136
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795136
0 runs - estimation_procedure: 50 times Clustering
Define a new task