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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL2216739 (TID: 105495), and it has 19 rows and 316 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.

318 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal19 unique values
0 missing
Eig02_EA.ed.numeric17 unique values
0 missing
GATS5pnumeric19 unique values
0 missing
piPC08numeric17 unique values
0 missing
piPC09numeric16 unique values
0 missing
SM11_AEA.dm.numeric17 unique values
0 missing
Eig02_AEA.ed.numeric17 unique values
0 missing
Eig15_AEA.bo.numeric13 unique values
0 missing
Eig15_AEA.ri.numeric16 unique values
0 missing
MPC03numeric16 unique values
0 missing
MPC04numeric17 unique values
0 missing
MPC05numeric16 unique values
0 missing
MPC06numeric17 unique values
0 missing
MPC07numeric17 unique values
0 missing
MPC08numeric17 unique values
0 missing
MPC09numeric16 unique values
0 missing
MPC10numeric16 unique values
0 missing
SNarnumeric17 unique values
0 missing
TPCnumeric17 unique values
0 missing
X4numeric17 unique values
0 missing
X5numeric17 unique values
0 missing
Xtnumeric17 unique values
0 missing
Eig02_AEA.bo.numeric18 unique values
0 missing
Eig02_AEA.ri.numeric19 unique values
0 missing
Eig02_EAnumeric17 unique values
0 missing
Eig02_EA.ri.numeric19 unique values
0 missing
Eig06_AEA.bo.numeric18 unique values
0 missing
Eig06_AEA.ed.numeric16 unique values
0 missing
Eig06_EA.bo.numeric18 unique values
0 missing
Eig06_EA.ed.numeric17 unique values
0 missing
Eig07_AEA.bo.numeric16 unique values
0 missing
Eig07_EA.bo.numeric16 unique values
0 missing
nCIRnumeric6 unique values
0 missing
piPC03numeric17 unique values
0 missing
piPC04numeric18 unique values
0 missing
piPC05numeric18 unique values
0 missing
piPC06numeric18 unique values
0 missing
piPC07numeric18 unique values
0 missing
SM04_EA.bo.numeric18 unique values
0 missing
SM05_AEA.bo.numeric18 unique values
0 missing
SM05_EA.bo.numeric18 unique values
0 missing
SM06_EA.bo.numeric18 unique values
0 missing
SM07_EA.bo.numeric17 unique values
0 missing
SM08_EA.bo.numeric18 unique values
0 missing
SM09_EA.bo.numeric18 unique values
0 missing
SM10_AEA.bo.numeric17 unique values
0 missing
SM10_EA.bo.numeric18 unique values
0 missing
SM15_AEA.dm.numeric17 unique values
0 missing
SpMax1_Bh.e.numeric19 unique values
0 missing
SpMax2_Bh.e.numeric18 unique values
0 missing
SpMax2_Bh.p.numeric19 unique values
0 missing
SpMax2_Bh.v.numeric19 unique values
0 missing
ZM1Pernumeric19 unique values
0 missing
Eig02_EA.bo.numeric18 unique values
0 missing
piPC10numeric16 unique values
0 missing
Rbridnumeric2 unique values
0 missing
RCInumeric7 unique values
0 missing
RFDnumeric6 unique values
0 missing
SM12_AEA.ri.numeric18 unique values
0 missing
SpMax1_Bh.i.numeric18 unique values
0 missing
X5Anumeric16 unique values
0 missing
CATS2D_08_ANnumeric3 unique values
0 missing
Vindexnumeric16 unique values
0 missing
X3numeric17 unique values
0 missing
X3solnumeric17 unique values
0 missing
Xindexnumeric16 unique values
0 missing
D.Dtr05numeric8 unique values
0 missing
MATS5pnumeric19 unique values
0 missing
Chi0_EA.ri.numeric19 unique values
0 missing
Chi1_AEA.bo.numeric17 unique values
0 missing
Chi1_AEA.dm.numeric17 unique values
0 missing
Chi1_AEA.ed.numeric17 unique values
0 missing
Chi1_AEA.ri.numeric17 unique values
0 missing
Chi1_EAnumeric17 unique values
0 missing
Psi_i_1numeric19 unique values
0 missing
SpMaxA_AEA.ri.numeric16 unique values
0 missing
P_VSA_i_2numeric19 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
Eig05_AEA.ed.numeric17 unique values
0 missing
Eig06_AEA.dm.numeric19 unique values
0 missing
Eig08_AEA.dm.numeric18 unique values
0 missing
Eig08_EAnumeric15 unique values
0 missing
Eig08_EA.ed.numeric17 unique values
0 missing
Eig09_AEA.dm.numeric19 unique values
0 missing
GMTIVnumeric19 unique values
0 missing
MATS2mnumeric19 unique values
0 missing
MATS6pnumeric17 unique values
0 missing
nDBnumeric5 unique values
0 missing
NdOnumeric5 unique values
0 missing
NdssCnumeric4 unique values
0 missing
O.058numeric5 unique values
0 missing
SdOnumeric18 unique values
0 missing
SM02_AEA.dm.numeric15 unique values
0 missing
SM03_AEA.ri.numeric17 unique values
0 missing
SM03_EA.bo.numeric17 unique values
0 missing
SM05_EA.ri.numeric19 unique values
0 missing
SM06_AEA.bo.numeric18 unique values
0 missing
SM07_AEA.bo.numeric18 unique values
0 missing
SM07_EA.ri.numeric19 unique values
0 missing
SM08_AEA.bo.numeric18 unique values
0 missing
SM08_EA.ri.numeric19 unique values
0 missing
SM09_EA.ri.numeric19 unique values
0 missing
SM10_EA.ri.numeric19 unique values
0 missing
SM11_EA.ri.numeric19 unique values
0 missing
SM12_EA.ri.numeric19 unique values
0 missing
SM13_EA.ri.numeric19 unique values
0 missing
SM14_EA.ri.numeric19 unique values
0 missing
ZM1MulPernumeric19 unique values
0 missing
ZM1Vnumeric19 unique values
0 missing
ATS8vnumeric19 unique values
0 missing
Eig05_AEA.dm.numeric18 unique values
0 missing
GGI10numeric14 unique values
0 missing
GGI9numeric15 unique values
0 missing
SM03_EA.ri.numeric19 unique values
0 missing
SM15_EA.ri.numeric19 unique values
0 missing
SpMax7_Bh.s.numeric18 unique values
0 missing
ZM1Kupnumeric19 unique values
0 missing
CATS2D_05_ALnumeric10 unique values
0 missing
CATS2D_06_ALnumeric9 unique values
0 missing
Eig01_EA.bo.numeric18 unique values
0 missing
Eig03_AEA.bo.numeric17 unique values
0 missing
Eig03_EA.bo.numeric18 unique values
0 missing
Eig04_AEA.ed.numeric17 unique values
0 missing
Eig04_AEA.ri.numeric17 unique values
0 missing
Eig04_EAnumeric17 unique values
0 missing
Eig04_EA.bo.numeric17 unique values
0 missing
Eig04_EA.ed.numeric17 unique values
0 missing
Eig11_AEA.bo.numeric17 unique values
0 missing
Eta_betanumeric18 unique values
0 missing
Eta_betaPnumeric15 unique values
0 missing
Eta_FLnumeric19 unique values
0 missing
GGI4numeric17 unique values
0 missing
MATS6inumeric19 unique values
0 missing
nABnumeric7 unique values
0 missing
nBMnumeric9 unique values
0 missing
nCsp2numeric11 unique values
0 missing
PCDnumeric18 unique values
0 missing
piIDnumeric18 unique values
0 missing
piPC02numeric18 unique values
0 missing
P_VSA_e_2numeric19 unique values
0 missing
P_VSA_LogP_3numeric11 unique values
0 missing
P_VSA_p_3numeric19 unique values
0 missing
P_VSA_v_3numeric19 unique values
0 missing
Qindexnumeric14 unique values
0 missing
SM02_EA.bo.numeric18 unique values
0 missing
SM03_AEA.bo.numeric18 unique values
0 missing
SM04_AEA.bo.numeric18 unique values
0 missing
SM11_AEA.ri.numeric18 unique values
0 missing
SM11_EA.bo.numeric18 unique values
0 missing
SM12_AEA.bo.numeric17 unique values
0 missing
SM12_EA.bo.numeric18 unique values
0 missing
SM13_AEA.dm.numeric17 unique values
0 missing
SM13_AEA.ri.numeric18 unique values
0 missing
SM13_EA.bo.numeric18 unique values
0 missing
SM14_AEA.ri.numeric17 unique values
0 missing
SM14_EA.bo.numeric18 unique values
0 missing
SM15_EA.bo.numeric18 unique values
0 missing
SpAD_EA.bo.numeric18 unique values
0 missing
SpDiam_EA.bo.numeric18 unique values
0 missing
SpMax1_Bh.v.numeric18 unique values
0 missing
SpMax_EA.bo.numeric18 unique values
0 missing
Ucnumeric9 unique values
0 missing
Uinumeric12 unique values
0 missing
Wapnumeric17 unique values
0 missing
X4Anumeric14 unique values
0 missing
X4solnumeric17 unique values
0 missing
X5solnumeric17 unique values
0 missing
ZM2Kupnumeric19 unique values
0 missing
ZM2Madnumeric19 unique values
0 missing
ZM2MulPernumeric19 unique values
0 missing
ZM2Pernumeric19 unique values
0 missing
ZM2Vnumeric19 unique values
0 missing
Eig08_AEA.ri.numeric18 unique values
0 missing
X1Madnumeric19 unique values
0 missing
ATSC6snumeric19 unique values
0 missing
DELSnumeric19 unique values
0 missing
AACnumeric19 unique values
0 missing
AECCnumeric17 unique values
0 missing
ALOGPnumeric19 unique values
0 missing
ALOGP2numeric19 unique values
0 missing
AMRnumeric19 unique values
0 missing
AMWnumeric19 unique values
0 missing
ARRnumeric13 unique values
0 missing
ATS1enumeric19 unique values
0 missing
ATS1inumeric19 unique values
0 missing
ATS1mnumeric19 unique values
0 missing
ATS1pnumeric19 unique values
0 missing
ATS1snumeric19 unique values
0 missing
ATS1vnumeric19 unique values
0 missing
ATS2enumeric19 unique values
0 missing
ATS2inumeric19 unique values
0 missing
ATS2mnumeric19 unique values
0 missing
ATS2pnumeric19 unique values
0 missing
ATS2snumeric19 unique values
0 missing
ATS2vnumeric19 unique values
0 missing
ATS3enumeric19 unique values
0 missing
ATS3inumeric19 unique values
0 missing
ATS3mnumeric19 unique values
0 missing
ATS3pnumeric19 unique values
0 missing
ATS3snumeric19 unique values
0 missing
ATS3vnumeric19 unique values
0 missing
ATS4enumeric19 unique values
0 missing
ATS4inumeric19 unique values
0 missing
ATS4mnumeric18 unique values
0 missing
ATS4pnumeric19 unique values
0 missing
ATS4snumeric19 unique values
0 missing
ATS4vnumeric19 unique values
0 missing
ATS5enumeric19 unique values
0 missing
ATS5inumeric19 unique values
0 missing
ATS5mnumeric19 unique values
0 missing
ATS5pnumeric19 unique values
0 missing
ATS5snumeric19 unique values
0 missing
ATS5vnumeric18 unique values
0 missing
ATS6enumeric19 unique values
0 missing
ATS6inumeric19 unique values
0 missing
ATS6mnumeric19 unique values
0 missing
ATS6pnumeric19 unique values
0 missing
ATS6snumeric19 unique values
0 missing
ATS6vnumeric19 unique values
0 missing
ATS7enumeric19 unique values
0 missing
ATS7inumeric19 unique values
0 missing
ATS7mnumeric19 unique values
0 missing
ATS7pnumeric19 unique values
0 missing
ATS7snumeric19 unique values
0 missing
ATS7vnumeric19 unique values
0 missing
ATS8enumeric19 unique values
0 missing
ATS8inumeric19 unique values
0 missing
ATS8mnumeric19 unique values
0 missing
ATS8pnumeric19 unique values
0 missing
ATS8snumeric19 unique values
0 missing
ATSC1enumeric19 unique values
0 missing
ATSC1inumeric19 unique values
0 missing
ATSC1mnumeric19 unique values
0 missing
ATSC1pnumeric19 unique values
0 missing
ATSC1snumeric19 unique values
0 missing
ATSC1vnumeric19 unique values
0 missing
ATSC2enumeric18 unique values
0 missing
ATSC2inumeric19 unique values
0 missing
ATSC2mnumeric19 unique values
0 missing
ATSC2pnumeric19 unique values
0 missing
ATSC2snumeric19 unique values
0 missing
ATSC2vnumeric19 unique values
0 missing
ATSC3enumeric19 unique values
0 missing
ATSC3inumeric19 unique values
0 missing
ATSC3mnumeric19 unique values
0 missing
ATSC3pnumeric19 unique values
0 missing
ATSC3snumeric19 unique values
0 missing
ATSC3vnumeric19 unique values
0 missing
ATSC4enumeric19 unique values
0 missing
ATSC4inumeric18 unique values
0 missing
ATSC4mnumeric19 unique values
0 missing
ATSC4pnumeric19 unique values
0 missing
ATSC4snumeric19 unique values
0 missing
ATSC4vnumeric19 unique values
0 missing
ATSC5enumeric19 unique values
0 missing
ATSC5inumeric19 unique values
0 missing
ATSC5mnumeric19 unique values
0 missing
ATSC5pnumeric19 unique values
0 missing
ATSC5snumeric19 unique values
0 missing
ATSC5vnumeric19 unique values
0 missing
ATSC6enumeric19 unique values
0 missing
ATSC6inumeric19 unique values
0 missing
ATSC6mnumeric19 unique values
0 missing
ATSC6pnumeric19 unique values
0 missing
ATSC6vnumeric19 unique values
0 missing
ATSC7enumeric19 unique values
0 missing
ATSC7inumeric19 unique values
0 missing
ATSC7mnumeric19 unique values
0 missing
ATSC7pnumeric19 unique values
0 missing
ATSC7snumeric19 unique values
0 missing
ATSC7vnumeric19 unique values
0 missing
ATSC8enumeric19 unique values
0 missing
ATSC8inumeric19 unique values
0 missing
ATSC8mnumeric19 unique values
0 missing
ATSC8pnumeric19 unique values
0 missing
ATSC8snumeric19 unique values
0 missing
ATSC8vnumeric19 unique values
0 missing
BACnumeric16 unique values
0 missing
BBInumeric15 unique values
0 missing
BIC0numeric18 unique values
0 missing
BIC1numeric19 unique values
0 missing
BIC2numeric17 unique values
0 missing
BIC3numeric18 unique values
0 missing
BIC4numeric18 unique values
0 missing
BIC5numeric16 unique values
0 missing
BIDnumeric15 unique values
0 missing
BLInumeric19 unique values
0 missing
BLTA96numeric19 unique values
0 missing
BLTD48numeric19 unique values
0 missing
BLTF96numeric19 unique values
0 missing
C.numeric19 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric9 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric6 unique values
0 missing
C.008numeric3 unique values
0 missing
C.009numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric7 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.031numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 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
CATS2D_00_DDnumeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
19
Number of instances (rows) of the dataset.
NumberOfFeatures
318
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
317
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
99.69
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.31
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.29
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
1.93
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
-0.56
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.55
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
1.11
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.06
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
0.24
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
1.01
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
3.02
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
11.12
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
1.37
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.5
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.26
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
241.54
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
16.74
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
19
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
47679.89
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
4.36
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
91558.93
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
2.48
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
0.5
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
416.14
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.86
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.82
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
-1.97
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
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-CHEMBL2216739
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2216739
0 runs - estimation_procedure: 50 times Clustering
Define a new task