Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731

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: CHEMBL2731 (TID: 12886), and it has 81 rows and 67 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.

69 features

pXC50 (target)numeric37 unique values
0 missing
molecule_id (row identifier)nominal81 unique values
0 missing
nRCONR2numeric3 unique values
0 missing
nArC.Nnumeric2 unique values
0 missing
SM03_EA.dm.numeric29 unique values
0 missing
C.024numeric15 unique values
0 missing
nCbHnumeric13 unique values
0 missing
SdsNnumeric31 unique values
0 missing
C.039numeric2 unique values
0 missing
NdsNnumeric2 unique values
0 missing
NaaCHnumeric15 unique values
0 missing
nBnznumeric5 unique values
0 missing
SpMin3_Bh.e.numeric63 unique values
0 missing
SpMin3_Bh.i.numeric61 unique values
0 missing
Chi1_EA.dm.numeric73 unique values
0 missing
CATS2D_05_ALnumeric20 unique values
0 missing
SpMax3_Bh.s.numeric49 unique values
0 missing
MAXDNnumeric71 unique values
0 missing
nCsp2numeric21 unique values
0 missing
ATSC2enumeric68 unique values
0 missing
nCarnumeric20 unique values
0 missing
ATS2snumeric76 unique values
0 missing
SpMax7_Bh.s.numeric62 unique values
0 missing
CATS2D_08_LLnumeric23 unique values
0 missing
SpMin3_Bh.m.numeric70 unique values
0 missing
SM05_EA.dm.numeric29 unique values
0 missing
SM07_EA.dm.numeric30 unique values
0 missing
P_VSA_i_2numeric70 unique values
0 missing
MLOGP2numeric72 unique values
0 missing
D.Dtr09numeric45 unique values
0 missing
CATS2D_07_LLnumeric22 unique values
0 missing
Eig06_EA.dm.numeric11 unique values
0 missing
SpMax3_Bh.p.numeric63 unique values
0 missing
P_VSA_MR_6numeric63 unique values
0 missing
MATS8snumeric74 unique values
0 missing
ZM1Kupnumeric71 unique values
0 missing
SM09_EA.dm.numeric29 unique values
0 missing
CATS2D_06_LLnumeric20 unique values
0 missing
Eta_betanumeric57 unique values
0 missing
Eta_Fnumeric79 unique values
0 missing
Eta_FLnumeric73 unique values
0 missing
SpMax4_Bh.i.numeric70 unique values
0 missing
Eig07_EAnumeric62 unique values
0 missing
SM15_AEA.bo.numeric62 unique values
0 missing
ATSC8snumeric79 unique values
0 missing
ATSC2inumeric72 unique values
0 missing
P_VSA_MR_7numeric36 unique values
0 missing
P_VSA_s_4numeric62 unique values
0 missing
MAXDPnumeric78 unique values
0 missing
SpMax3_Bh.v.numeric66 unique values
0 missing
GGI3numeric62 unique values
0 missing
ATS8snumeric76 unique values
0 missing
Psi_i_snumeric69 unique values
0 missing
ZM1MulPernumeric78 unique values
0 missing
ZM1Pernumeric77 unique values
0 missing
ZM1Vnumeric66 unique values
0 missing
ZM2Kupnumeric73 unique values
0 missing
ZM2Pernumeric79 unique values
0 missing
Eta_betaPnumeric36 unique values
0 missing
SaaCHnumeric69 unique values
0 missing
SpMin3_Bh.v.numeric72 unique values
0 missing
C.026numeric5 unique values
0 missing
Chi0_EA.dm.numeric69 unique values
0 missing
Eig10_AEA.ri.numeric68 unique values
0 missing
Eig10_EA.bo.numeric62 unique values
0 missing
Eig10_EA.ri.numeric65 unique values
0 missing
Eig13_AEA.bo.numeric70 unique values
0 missing
SM04_EA.dm.numeric59 unique values
0 missing
nCb.numeric7 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
81
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
55.43
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
13.72
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
773.74
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
23.44
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
98.55
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
-3.01
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
3.27
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
7
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.16
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
21.66
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
639.57
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.77
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
1.73
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
6.28
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
71.51
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.31
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.45
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.77
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
0.85
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.8
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
1.28
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.59
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
65.46
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
0.52
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
2.29
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.94
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-CHEMBL2731
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2731
0 runs - estimation_procedure: 50 times Clustering
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