Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL5812 (TID: 101342), and it has 15 rows and 226 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.

228 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal15 unique values
0 missing
BIC2numeric13 unique values
0 missing
Eig06_AEA.dm.numeric15 unique values
0 missing
Eig12_AEA.bo.numeric15 unique values
0 missing
Eig12_AEA.dm.numeric13 unique values
0 missing
Eig12_AEA.ri.numeric14 unique values
0 missing
Eig12_EA.ri.numeric14 unique values
0 missing
Eig13_AEA.ed.numeric15 unique values
0 missing
MATS3snumeric13 unique values
0 missing
MATS5snumeric15 unique values
0 missing
SM09_EA.bo.numeric11 unique values
0 missing
SM11_EA.bo.numeric11 unique values
0 missing
SM12_EA.bo.numeric11 unique values
0 missing
SM13_EA.bo.numeric11 unique values
0 missing
SM14_EA.bo.numeric11 unique values
0 missing
SM15_EA.bo.numeric11 unique values
0 missing
SpMAD_AEA.bo.numeric15 unique values
0 missing
SpMax8_Bh.e.numeric15 unique values
0 missing
ATS3enumeric15 unique values
0 missing
ATS4enumeric15 unique values
0 missing
ATS4pnumeric15 unique values
0 missing
ATS5enumeric15 unique values
0 missing
ATS5inumeric15 unique values
0 missing
ATS5pnumeric15 unique values
0 missing
ATS6enumeric15 unique values
0 missing
ATS6inumeric15 unique values
0 missing
ATS7inumeric14 unique values
0 missing
ATSC3pnumeric15 unique values
0 missing
ATSC4inumeric15 unique values
0 missing
ATSC5inumeric15 unique values
0 missing
ATSC5mnumeric15 unique values
0 missing
ATSC6inumeric15 unique values
0 missing
ATSC6mnumeric15 unique values
0 missing
ATSC6pnumeric15 unique values
0 missing
ATSC7mnumeric15 unique values
0 missing
ATSC7vnumeric15 unique values
0 missing
CATS2D_06_DAnumeric5 unique values
0 missing
Chi1_EA.dm.numeric12 unique values
0 missing
Eig11_EA.bo.numeric14 unique values
0 missing
Eig13_AEA.bo.numeric15 unique values
0 missing
Eig13_EA.bo.numeric14 unique values
0 missing
Eta_C_Anumeric15 unique values
0 missing
Eta_Lnumeric15 unique values
0 missing
GATS2enumeric13 unique values
0 missing
GATS3inumeric12 unique values
0 missing
GATS7vnumeric13 unique values
0 missing
MATS2enumeric13 unique values
0 missing
MATS2snumeric14 unique values
0 missing
MATS3inumeric13 unique values
0 missing
MATS7vnumeric15 unique values
0 missing
ON1Vnumeric15 unique values
0 missing
PW5numeric10 unique values
0 missing
SpMax8_Bh.i.numeric15 unique values
0 missing
SpMax8_Bh.p.numeric14 unique values
0 missing
SpMax8_Bh.v.numeric15 unique values
0 missing
SpMin8_Bh.i.numeric15 unique values
0 missing
SpMin8_Bh.p.numeric13 unique values
0 missing
SpMin8_Bh.v.numeric12 unique values
0 missing
TIC2numeric14 unique values
0 missing
TIC3numeric14 unique values
0 missing
TIC4numeric14 unique values
0 missing
X1Pernumeric15 unique values
0 missing
ATS1enumeric13 unique values
0 missing
C.numeric12 unique values
0 missing
C.024numeric3 unique values
0 missing
CIC2numeric14 unique values
0 missing
Eta_Cnumeric15 unique values
0 missing
GATS1mnumeric12 unique values
0 missing
GATS5pnumeric15 unique values
0 missing
MATS3enumeric15 unique values
0 missing
MATS5enumeric15 unique values
0 missing
MCDnumeric12 unique values
0 missing
Minumeric9 unique values
0 missing
Mpnumeric13 unique values
0 missing
NaaCHnumeric4 unique values
0 missing
nCbHnumeric3 unique values
0 missing
PDInumeric13 unique values
0 missing
P_VSA_MR_6numeric8 unique values
0 missing
SAtotnumeric13 unique values
0 missing
SIC2numeric14 unique values
0 missing
SM10_EA.bo.numeric12 unique values
0 missing
SpMAD_EA.dm.numeric13 unique values
0 missing
ATSC6enumeric15 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
DLS_04numeric5 unique values
0 missing
DLS_consnumeric9 unique values
0 missing
Eig05_AEA.bo.numeric14 unique values
0 missing
Eig05_AEA.dm.numeric15 unique values
0 missing
Eig05_EAnumeric15 unique values
0 missing
Eig05_EA.bo.numeric14 unique values
0 missing
Eig07_AEA.dm.numeric13 unique values
0 missing
Eig07_EA.ed.numeric14 unique values
0 missing
Eig08_AEA.dm.numeric14 unique values
0 missing
Eig12_EA.bo.numeric15 unique values
0 missing
Eig13_AEA.ri.numeric13 unique values
0 missing
Eig13_EA.ed.numeric14 unique values
0 missing
Eig13_EA.ri.numeric13 unique values
0 missing
Eta_B_Anumeric13 unique values
0 missing
GATS4vnumeric15 unique values
0 missing
GNarnumeric9 unique values
0 missing
Infective.80numeric2 unique values
0 missing
MATS4mnumeric14 unique values
0 missing
MATS4pnumeric15 unique values
0 missing
MATS4vnumeric15 unique values
0 missing
MPC08numeric14 unique values
0 missing
MPC09numeric15 unique values
0 missing
piPC05numeric14 unique values
0 missing
piPC06numeric15 unique values
0 missing
SM02_AEA.ri.numeric14 unique values
0 missing
SM08_AEA.ri.numeric14 unique values
0 missing
SM13_AEA.bo.numeric15 unique values
0 missing
SM15_AEA.ri.numeric14 unique values
0 missing
SpMAD_AEA.ri.numeric15 unique values
0 missing
SpMAD_EAnumeric15 unique values
0 missing
SpMAD_EA.ri.numeric15 unique values
0 missing
SpMax3_Bh.v.numeric12 unique values
0 missing
SpMax4_Bh.s.numeric13 unique values
0 missing
SpMax5_Bh.s.numeric14 unique values
0 missing
SpMin2_Bh.e.numeric12 unique values
0 missing
SpMin2_Bh.i.numeric13 unique values
0 missing
SpMin2_Bh.p.numeric11 unique values
0 missing
MATS3vnumeric15 unique values
0 missing
ATSC1enumeric13 unique values
0 missing
GATS8snumeric15 unique values
0 missing
GATS8vnumeric15 unique values
0 missing
MATS7enumeric15 unique values
0 missing
MATS7snumeric15 unique values
0 missing
AACnumeric13 unique values
0 missing
AECCnumeric14 unique values
0 missing
ALOGPnumeric13 unique values
0 missing
ALOGP2numeric13 unique values
0 missing
AMRnumeric13 unique values
0 missing
AMWnumeric13 unique values
0 missing
ARRnumeric11 unique values
0 missing
ATS1inumeric13 unique values
0 missing
ATS1mnumeric13 unique values
0 missing
ATS1pnumeric13 unique values
0 missing
ATS1snumeric15 unique values
0 missing
ATS1vnumeric13 unique values
0 missing
ATS2enumeric13 unique values
0 missing
ATS2inumeric13 unique values
0 missing
ATS2mnumeric13 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS2snumeric15 unique values
0 missing
ATS2vnumeric13 unique values
0 missing
ATS3inumeric13 unique values
0 missing
ATS3mnumeric15 unique values
0 missing
ATS3pnumeric13 unique values
0 missing
ATS3snumeric15 unique values
0 missing
ATS3vnumeric15 unique values
0 missing
ATS4inumeric13 unique values
0 missing
ATS4mnumeric15 unique values
0 missing
ATS4snumeric15 unique values
0 missing
ATS4vnumeric15 unique values
0 missing
ATS5mnumeric15 unique values
0 missing
ATS5snumeric15 unique values
0 missing
ATS5vnumeric15 unique values
0 missing
ATS6mnumeric15 unique values
0 missing
ATS6pnumeric15 unique values
0 missing
ATS6snumeric15 unique values
0 missing
ATS6vnumeric15 unique values
0 missing
ATS7enumeric15 unique values
0 missing
ATS7mnumeric15 unique values
0 missing
ATS7pnumeric15 unique values
0 missing
ATS7snumeric15 unique values
0 missing
ATS7vnumeric15 unique values
0 missing
ATS8enumeric15 unique values
0 missing
ATS8inumeric15 unique values
0 missing
ATS8mnumeric15 unique values
0 missing
ATS8pnumeric15 unique values
0 missing
ATS8snumeric15 unique values
0 missing
ATS8vnumeric15 unique values
0 missing
ATSC1inumeric13 unique values
0 missing
ATSC1mnumeric13 unique values
0 missing
ATSC1pnumeric13 unique values
0 missing
ATSC1snumeric15 unique values
0 missing
ATSC1vnumeric13 unique values
0 missing
ATSC2enumeric13 unique values
0 missing
ATSC2inumeric13 unique values
0 missing
ATSC2mnumeric13 unique values
0 missing
ATSC2pnumeric13 unique values
0 missing
ATSC2snumeric15 unique values
0 missing
ATSC2vnumeric13 unique values
0 missing
ATSC3enumeric15 unique values
0 missing
ATSC3inumeric13 unique values
0 missing
ATSC3mnumeric14 unique values
0 missing
ATSC3snumeric15 unique values
0 missing
ATSC3vnumeric15 unique values
0 missing
ATSC4enumeric15 unique values
0 missing
ATSC4mnumeric15 unique values
0 missing
ATSC4pnumeric15 unique values
0 missing
ATSC4snumeric15 unique values
0 missing
ATSC4vnumeric15 unique values
0 missing
ATSC5enumeric15 unique values
0 missing
ATSC5pnumeric15 unique values
0 missing
ATSC5snumeric15 unique values
0 missing
ATSC5vnumeric15 unique values
0 missing
ATSC6snumeric15 unique values
0 missing
ATSC6vnumeric15 unique values
0 missing
ATSC7enumeric15 unique values
0 missing
ATSC7inumeric15 unique values
0 missing
ATSC7pnumeric15 unique values
0 missing
ATSC7snumeric15 unique values
0 missing
ATSC8enumeric15 unique values
0 missing
ATSC8inumeric15 unique values
0 missing
ATSC8mnumeric15 unique values
0 missing
ATSC8pnumeric15 unique values
0 missing
ATSC8snumeric15 unique values
0 missing
ATSC8vnumeric15 unique values
0 missing
BACnumeric9 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric12 unique values
0 missing
BIC1numeric13 unique values
0 missing
BIC3numeric14 unique values
0 missing
BIC4numeric14 unique values
0 missing
BIC5numeric13 unique values
0 missing
BIDnumeric12 unique values
0 missing
BLInumeric14 unique values
0 missing
BLTA96numeric13 unique values
0 missing
BLTD48numeric13 unique values
0 missing
BLTF96numeric13 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric8 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric6 unique values
0 missing
C.008numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
15
Number of instances (rows) of the dataset.
NumberOfFeatures
228
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
227
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.03
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
-0.75
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
15.41
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.28
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.13
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.5
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-1.07
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
15.2
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.05
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.75
Second quartile (Median) of means 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.
MeanStdDevOfNumericAtts
4.23
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.1
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.09
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.28
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
5.46
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.06
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
592.01
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
-0.54
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
99.56
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.08
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.17
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.44
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.4
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
0.41
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
73.85
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.49
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.48
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5812
0 runs - estimation_procedure: 50 times Clustering
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