Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762

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: CHEMBL5762 (TID: 101541), and it has 54 rows and 114 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.

116 features

pXC50 (target)numeric1 unique values
0 missing
molecule_id (row identifier)nominal54 unique values
0 missing
SdOnumeric50 unique values
0 missing
nDBnumeric2 unique values
0 missing
NdOnumeric2 unique values
0 missing
NdssCnumeric2 unique values
0 missing
O.058numeric2 unique values
0 missing
P_VSA_LogP_4numeric7 unique values
0 missing
SpMin1_Bh.m.numeric26 unique values
0 missing
Eig01_EA.ri.numeric17 unique values
0 missing
SpMax_EA.ri.numeric17 unique values
0 missing
GATS6snumeric48 unique values
0 missing
SpMin1_Bh.e.numeric24 unique values
0 missing
Eig02_AEA.dm.numeric28 unique values
0 missing
P_VSA_e_5numeric6 unique values
0 missing
SpMin1_Bh.s.numeric18 unique values
0 missing
Chi1_EA.dm.numeric48 unique values
0 missing
MAXDPnumeric51 unique values
0 missing
ATSC7snumeric51 unique values
0 missing
Eig01_EA.dm.numeric6 unique values
0 missing
Eig02_EA.dm.numeric5 unique values
0 missing
SM02_EA.dm.numeric13 unique values
0 missing
SM03_EA.dm.numeric10 unique values
0 missing
SM04_EA.dm.numeric13 unique values
0 missing
SM05_EA.dm.numeric10 unique values
0 missing
SM06_EA.dm.numeric13 unique values
0 missing
SM07_EA.dm.numeric10 unique values
0 missing
SM08_EA.dm.numeric13 unique values
0 missing
SM09_EA.dm.numeric9 unique values
0 missing
SM10_EA.dm.numeric11 unique values
0 missing
SM11_EA.dm.numeric8 unique values
0 missing
SM12_EA.dm.numeric9 unique values
0 missing
SM13_EA.dm.numeric7 unique values
0 missing
SM14_EA.dm.numeric8 unique values
0 missing
SM15_EA.dm.numeric7 unique values
0 missing
SpAD_EA.dm.numeric13 unique values
0 missing
SpDiam_EA.dm.numeric6 unique values
0 missing
SpMAD_EA.dm.numeric26 unique values
0 missing
SpMax_EA.dm.numeric6 unique values
0 missing
SssssCnumeric49 unique values
0 missing
C.040numeric2 unique values
0 missing
N.072numeric2 unique values
0 missing
Eig04_EA.dm.numeric6 unique values
0 missing
P_VSA_MR_2numeric14 unique values
0 missing
SpMin1_Bh.i.numeric21 unique values
0 missing
SM15_EA.ri.numeric50 unique values
0 missing
MATS7snumeric46 unique values
0 missing
ATS7snumeric49 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
Eig03_EA.dm.numeric6 unique values
0 missing
C.numeric16 unique values
0 missing
CATS2D_03_LLnumeric10 unique values
0 missing
CATS2D_09_LLnumeric12 unique values
0 missing
SpMax3_Bh.p.numeric30 unique values
0 missing
GATS7snumeric50 unique values
0 missing
SpDiam_EA.ri.numeric19 unique values
0 missing
SpMin1_Bh.v.numeric18 unique values
0 missing
DBInumeric19 unique values
0 missing
ARRnumeric17 unique values
0 missing
Eta_beta_Anumeric29 unique values
0 missing
Eta_betaP_Anumeric21 unique values
0 missing
Eta_FL_Anumeric34 unique values
0 missing
Eta_L_Anumeric34 unique values
0 missing
nCsp3numeric10 unique values
0 missing
TPSA.NO.numeric14 unique values
0 missing
TPSA.Tot.numeric14 unique values
0 missing
PDInumeric24 unique values
0 missing
SpDiam_AEA.ri.numeric23 unique values
0 missing
C.006numeric6 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
nRCONR2numeric2 unique values
0 missing
NsssNnumeric3 unique values
0 missing
SaaCHnumeric51 unique values
0 missing
SsssNnumeric48 unique values
0 missing
SpMin1_Bh.p.numeric22 unique values
0 missing
SpMin3_Bh.i.numeric25 unique values
0 missing
CATS2D_08_LLnumeric9 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
P_VSA_p_2numeric14 unique values
0 missing
SpMax1_Bh.v.numeric25 unique values
0 missing
SpMax3_Bh.v.numeric28 unique values
0 missing
ATSC2enumeric45 unique values
0 missing
ATSC7enumeric50 unique values
0 missing
Eig01_AEA.ri.numeric17 unique values
0 missing
Eig01_EA.ed.numeric17 unique values
0 missing
GATS6enumeric50 unique values
0 missing
SM10_AEA.dm.numeric17 unique values
0 missing
SpMax_AEA.ri.numeric17 unique values
0 missing
SpMax_EA.ed.numeric17 unique values
0 missing
Eig01_AEA.ed.numeric15 unique values
0 missing
Eig01_EAnumeric19 unique values
0 missing
SM09_AEA.bo.numeric19 unique values
0 missing
SpDiam_EAnumeric19 unique values
0 missing
SpMax_AEA.ed.numeric15 unique values
0 missing
SpMax_EAnumeric19 unique values
0 missing
SM13_EA.ri.numeric50 unique values
0 missing
SM14_EA.ri.numeric46 unique values
0 missing
Chi0_EA.dm.numeric43 unique values
0 missing
P_VSA_m_3numeric13 unique values
0 missing
ATS6enumeric52 unique values
0 missing
ATS6inumeric46 unique values
0 missing
O.numeric19 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CIC4numeric27 unique values
0 missing
CIC5numeric27 unique values
0 missing
Eig05_EA.dm.numeric4 unique values
0 missing
MATS1pnumeric32 unique values
0 missing
MATS1vnumeric22 unique values
0 missing
P_VSA_LogP_2numeric20 unique values
0 missing
Eig02_AEA.ri.numeric18 unique values
0 missing
Eig02_EAnumeric19 unique values
0 missing
Eig02_EA.ri.numeric17 unique values
0 missing
Eta_Lnumeric51 unique values
0 missing
SM10_AEA.bo.numeric19 unique values
0 missing
SpMAD_EA.bo.numeric35 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
54
Number of instances (rows) of the dataset.
NumberOfFeatures
116
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
115
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
26.69
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.17
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
2.82
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
159
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.
Quartile3MeansOfNumericAtts
5.98
Third quartile of means 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
99.14
Percentage of numeric attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.46
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.86
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
1.03
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.39
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
2.21
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
55.95
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.59
First quartile of kurtosis among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.35
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1.63
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
12.55
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.35
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
1
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.05
First quartile of standard deviation of attributes of the numeric type.
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
2.15
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.17
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
0.38
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.49
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.48
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
0.55
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.76
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5762
0 runs - estimation_procedure: 50 times Clustering
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