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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL3323 (TID: 100801), and it has 11 rows and 264 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.

266 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
Eta_beta_Anumeric10 unique values
0 missing
Eta_betaP_Anumeric8 unique values
0 missing
GATS8vnumeric11 unique values
0 missing
MATS2snumeric11 unique values
0 missing
MATS4mnumeric11 unique values
0 missing
ATSC1snumeric11 unique values
0 missing
ATSC2snumeric11 unique values
0 missing
BLInumeric11 unique values
0 missing
Eta_C_Anumeric11 unique values
0 missing
Eta_FL_Anumeric9 unique values
0 missing
Eta_L_Anumeric10 unique values
0 missing
GATS3inumeric11 unique values
0 missing
GATS5vnumeric10 unique values
0 missing
MATS3pnumeric11 unique values
0 missing
MATS7snumeric10 unique values
0 missing
SpMax3_Bh.s.numeric6 unique values
0 missing
SpMax4_Bh.s.numeric10 unique values
0 missing
X0Avnumeric11 unique values
0 missing
X1Avnumeric11 unique values
0 missing
X2Avnumeric11 unique values
0 missing
MATS2enumeric11 unique values
0 missing
Eta_betaS_Anumeric10 unique values
0 missing
Eta_F_Anumeric11 unique values
0 missing
GATS8pnumeric10 unique values
0 missing
MATS5inumeric10 unique values
0 missing
MATS5pnumeric11 unique values
0 missing
P_VSA_LogP_7numeric8 unique values
0 missing
AACnumeric9 unique values
0 missing
AECCnumeric6 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMRnumeric11 unique values
0 missing
AMWnumeric11 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS1pnumeric11 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric11 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric11 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3enumeric11 unique values
0 missing
ATS3inumeric11 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3snumeric11 unique values
0 missing
ATS3vnumeric11 unique values
0 missing
ATS4enumeric11 unique values
0 missing
ATS4inumeric11 unique values
0 missing
ATS4mnumeric11 unique values
0 missing
ATS4pnumeric11 unique values
0 missing
ATS4snumeric11 unique values
0 missing
ATS4vnumeric11 unique values
0 missing
ATS5enumeric11 unique values
0 missing
ATS5inumeric10 unique values
0 missing
ATS5mnumeric11 unique values
0 missing
ATS5pnumeric11 unique values
0 missing
ATS5snumeric10 unique values
0 missing
ATS5vnumeric10 unique values
0 missing
ATS6enumeric11 unique values
0 missing
ATS6inumeric10 unique values
0 missing
ATS6mnumeric11 unique values
0 missing
ATS6pnumeric11 unique values
0 missing
ATS6snumeric11 unique values
0 missing
ATS6vnumeric11 unique values
0 missing
ATS7enumeric11 unique values
0 missing
ATS7inumeric11 unique values
0 missing
ATS7mnumeric11 unique values
0 missing
ATS7pnumeric11 unique values
0 missing
ATS7snumeric10 unique values
0 missing
ATS7vnumeric11 unique values
0 missing
ATS8enumeric11 unique values
0 missing
ATS8inumeric11 unique values
0 missing
ATS8mnumeric11 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATS8vnumeric11 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
ATSC1inumeric11 unique values
0 missing
ATSC1mnumeric11 unique values
0 missing
ATSC1pnumeric11 unique values
0 missing
ATSC1vnumeric11 unique values
0 missing
ATSC2enumeric11 unique values
0 missing
ATSC2inumeric11 unique values
0 missing
ATSC2mnumeric11 unique values
0 missing
ATSC2pnumeric11 unique values
0 missing
ATSC2vnumeric11 unique values
0 missing
ATSC3enumeric11 unique values
0 missing
ATSC3inumeric11 unique values
0 missing
ATSC3mnumeric11 unique values
0 missing
ATSC3pnumeric11 unique values
0 missing
ATSC3snumeric11 unique values
0 missing
ATSC3vnumeric11 unique values
0 missing
ATSC4enumeric11 unique values
0 missing
ATSC4inumeric11 unique values
0 missing
ATSC4mnumeric11 unique values
0 missing
ATSC4pnumeric11 unique values
0 missing
ATSC4snumeric11 unique values
0 missing
ATSC4vnumeric11 unique values
0 missing
ATSC5enumeric11 unique values
0 missing
ATSC5inumeric11 unique values
0 missing
ATSC5mnumeric11 unique values
0 missing
ATSC5pnumeric11 unique values
0 missing
ATSC5snumeric10 unique values
0 missing
ATSC5vnumeric11 unique values
0 missing
ATSC6enumeric11 unique values
0 missing
ATSC6inumeric11 unique values
0 missing
ATSC6mnumeric11 unique values
0 missing
ATSC6pnumeric11 unique values
0 missing
ATSC6snumeric11 unique values
0 missing
ATSC6vnumeric11 unique values
0 missing
ATSC7enumeric11 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC7mnumeric11 unique values
0 missing
ATSC7pnumeric11 unique values
0 missing
ATSC7snumeric11 unique values
0 missing
ATSC7vnumeric11 unique values
0 missing
ATSC8enumeric11 unique values
0 missing
ATSC8inumeric11 unique values
0 missing
ATSC8mnumeric11 unique values
0 missing
ATSC8pnumeric11 unique values
0 missing
ATSC8snumeric11 unique values
0 missing
ATSC8vnumeric11 unique values
0 missing
BACnumeric4 unique values
0 missing
BBInumeric6 unique values
0 missing
BIC0numeric11 unique values
0 missing
BIC1numeric11 unique values
0 missing
BIC2numeric11 unique values
0 missing
BIC3numeric8 unique values
0 missing
BIC4numeric7 unique values
0 missing
BIC5numeric7 unique values
0 missing
BIDnumeric6 unique values
0 missing
BLTA96numeric11 unique values
0 missing
BLTD48numeric11 unique values
0 missing
BLTF96numeric11 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric7 unique values
0 missing
C.002numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.024numeric5 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
CATS2D_01_LLnumeric4 unique values
0 missing
CATS2D_02_ALnumeric3 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_LLnumeric6 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric4 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_03_LLnumeric5 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric4 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_05_ALnumeric4 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
CATS2D_05_LLnumeric4 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_LLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric4 unique values
0 missing
CATS2D_07_LLnumeric4 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_LLnumeric4 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric6 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_LLnumeric7 unique values
0 missing
CENTnumeric6 unique values
0 missing
Chi0_AEA.bo.numeric6 unique values
0 missing
Chi0_AEA.dm.numeric6 unique values
0 missing
Chi0_AEA.ed.numeric6 unique values
0 missing
Chi0_AEA.ri.numeric6 unique values
0 missing
Chi0_EAnumeric6 unique values
0 missing
Chi0_EA.bo.numeric7 unique values
0 missing
Chi0_EA.dm.numeric8 unique values
0 missing
Chi0_EA.ed.numeric6 unique values
0 missing
Chi0_EA.ri.numeric10 unique values
0 missing
Chi1_AEA.bo.numeric6 unique values
0 missing
Chi1_AEA.dm.numeric6 unique values
0 missing
Chi1_AEA.ed.numeric6 unique values
0 missing
Chi1_AEA.ri.numeric6 unique values
0 missing
Chi1_EAnumeric6 unique values
0 missing
Chi1_EA.bo.numeric7 unique values
0 missing
Chi1_EA.dm.numeric8 unique values
0 missing
Chi1_EA.ed.numeric6 unique values
0 missing
Chi1_EA.ri.numeric10 unique values
0 missing
CIC0numeric11 unique values
0 missing
CIC1numeric9 unique values
0 missing
CIC2numeric11 unique values
0 missing
CIC3numeric9 unique values
0 missing
CIC4numeric7 unique values
0 missing
CIC5numeric7 unique values
0 missing
CIDnumeric6 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric6 unique values
0 missing
DBInumeric6 unique values
0 missing
D.Dtr05numeric6 unique values
0 missing
D.Dtr06numeric6 unique values
0 missing
D.Dtr10numeric2 unique values
0 missing
DECCnumeric6 unique values
0 missing
DELSnumeric11 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric3 unique values
0 missing
DLS_04numeric2 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_consnumeric5 unique values
0 missing
Dznumeric10 unique values
0 missing
ECCnumeric6 unique values
0 missing
Eig01_AEA.bo.numeric2 unique values
0 missing
Eig01_AEA.dm.numeric6 unique values
0 missing
Eig01_EAnumeric2 unique values
0 missing
Eig01_EA.bo.numeric4 unique values
0 missing
Eig01_EA.dm.numeric3 unique values
0 missing
Eig01_EA.ed.numeric2 unique values
0 missing
Eig02_AEA.bo.numeric4 unique values
0 missing
Eig02_AEA.dm.numeric6 unique values
0 missing
Eig02_AEA.ed.numeric5 unique values
0 missing
Eig02_AEA.ri.numeric6 unique values
0 missing
Eig02_EAnumeric5 unique values
0 missing
Eig02_EA.bo.numeric3 unique values
0 missing
Eig02_EA.dm.numeric3 unique values
0 missing
Eig02_EA.ed.numeric5 unique values
0 missing
Eig02_EA.ri.numeric3 unique values
0 missing
Eig03_AEA.bo.numeric6 unique values
0 missing
Eig03_AEA.dm.numeric8 unique values
0 missing
Eig03_AEA.ed.numeric6 unique values
0 missing
Eig03_AEA.ri.numeric9 unique values
0 missing
Eig03_EAnumeric6 unique values
0 missing
Eig03_EA.bo.numeric5 unique values
0 missing
Eig03_EA.dm.numeric3 unique values
0 missing
Eig03_EA.ed.numeric6 unique values
0 missing
Eig03_EA.ri.numeric9 unique values
0 missing
Eig04_AEA.bo.numeric7 unique values
0 missing
Eig04_AEA.dm.numeric9 unique values
0 missing
Eig04_AEA.ed.numeric6 unique values
0 missing
Eig04_AEA.ri.numeric9 unique values
0 missing
Eig04_EAnumeric6 unique values
0 missing
Eig04_EA.bo.numeric5 unique values
0 missing
Eig04_EA.dm.numeric2 unique values
0 missing
Eig04_EA.ed.numeric6 unique values
0 missing
Eig04_EA.ri.numeric10 unique values
0 missing
Eig05_AEA.bo.numeric7 unique values
0 missing
Eig05_AEA.dm.numeric8 unique values
0 missing
Eig05_AEA.ed.numeric5 unique values
0 missing
Eig05_AEA.ri.numeric10 unique values
0 missing
Eig05_EAnumeric6 unique values
0 missing
Eig05_EA.bo.numeric7 unique values
0 missing
Eig05_EA.ed.numeric6 unique values
0 missing
Eig05_EA.ri.numeric9 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
11
Number of instances (rows) of the dataset.
NumberOfFeatures
266
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
265
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
99.62
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.38
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.25
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.98
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.
Quartile1SkewnessOfNumericAtts
-1.19
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
1.3
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.98
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
-0.52
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.19
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
2.21
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
8.48
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.66
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.62
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.68
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
19.18
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
24.18
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
11
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
1526.18
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
3.32
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
389.03
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
1.95
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
-0.13
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
3.91
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-2.3
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.92
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.32
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3323
0 runs - estimation_procedure: 50 times Clustering
Define a new task