Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018

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: CHEMBL3018 (TID: 12725), and it has 141 rows and 64 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.

66 features

pXC50 (target)numeric117 unique values
0 missing
molecule_id (row identifier)nominal141 unique values
0 missing
SM11_EA.bo.numeric81 unique values
0 missing
SM12_EA.bo.numeric86 unique values
0 missing
SM13_EA.bo.numeric85 unique values
0 missing
SM14_EA.bo.numeric82 unique values
0 missing
SsOHnumeric28 unique values
0 missing
SM10_EA.bo.numeric87 unique values
0 missing
JGI8numeric10 unique values
0 missing
NsOHnumeric5 unique values
0 missing
MAXDNnumeric117 unique values
0 missing
SddssSnumeric86 unique values
0 missing
SpMin2_Bh.i.numeric46 unique values
0 missing
SM08_EA.bo.numeric92 unique values
0 missing
SM09_EA.bo.numeric88 unique values
0 missing
nROHnumeric5 unique values
0 missing
SM07_EA.bo.numeric88 unique values
0 missing
SpMin3_Bh.v.numeric60 unique values
0 missing
SpMax1_Bh.m.numeric31 unique values
0 missing
SpMin2_Bh.e.numeric44 unique values
0 missing
MATS1mnumeric67 unique values
0 missing
SpMax1_Bh.v.numeric59 unique values
0 missing
Eta_sh_xnumeric22 unique values
0 missing
N.067numeric4 unique values
0 missing
NddssSnumeric2 unique values
0 missing
nSO2Nnumeric2 unique values
0 missing
P_VSA_s_1numeric2 unique values
0 missing
S.110numeric2 unique values
0 missing
MATS1enumeric87 unique values
0 missing
O.057numeric3 unique values
0 missing
BIC2numeric95 unique values
0 missing
SpMin3_Bh.e.numeric70 unique values
0 missing
Eig01_EA.bo.numeric35 unique values
0 missing
SM11_AEA.ri.numeric35 unique values
0 missing
SpDiam_EA.bo.numeric35 unique values
0 missing
SpMax_EA.bo.numeric35 unique values
0 missing
SpMin1_Bh.s.numeric63 unique values
0 missing
SssCH2numeric129 unique values
0 missing
GATS8snumeric119 unique values
0 missing
SpMin3_Bh.p.numeric48 unique values
0 missing
SM15_EA.bo.numeric78 unique values
0 missing
SpMax1_Bh.p.numeric54 unique values
0 missing
SpDiam_AEA.ed.numeric57 unique values
0 missing
MATS2inumeric100 unique values
0 missing
SpMin3_Bh.i.numeric76 unique values
0 missing
nN.C.N.numeric3 unique values
0 missing
SdNHnumeric93 unique values
0 missing
SpDiam_AEA.ri.numeric59 unique values
0 missing
Eig01_AEA.bo.numeric35 unique values
0 missing
SpDiam_AEA.bo.numeric43 unique values
0 missing
SpMax_AEA.bo.numeric35 unique values
0 missing
O.numeric49 unique values
0 missing
SIC3numeric93 unique values
0 missing
SpMin2_Bh.v.numeric65 unique values
0 missing
Eig01_AEA.dm.numeric29 unique values
0 missing
SpDiam_AEA.dm.numeric31 unique values
0 missing
SpMax_AEA.dm.numeric29 unique values
0 missing
CATS2D_09_LLnumeric32 unique values
0 missing
SpMax1_Bh.s.numeric16 unique values
0 missing
X5Avnumeric23 unique values
0 missing
BIC3numeric83 unique values
0 missing
CATS2D_02_LLnumeric24 unique values
0 missing
Eig01_AEA.ed.numeric28 unique values
0 missing
SpMax_AEA.ed.numeric28 unique values
0 missing
C.006numeric9 unique values
0 missing
GATS4mnumeric102 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
141
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
71.1
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.06
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
4.07
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
22.82
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
7.04
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
98.48
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
-3.9
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
-0.36
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
7.28
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
0.81
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
9.66
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.56
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
0.84
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
3.91
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
5.34
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.78
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.05
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.08
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
0.47
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.06
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
-0.97
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.19
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.95
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
-1.4
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.4
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.82
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-CHEMBL3018
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3018
0 runs - estimation_procedure: 50 times Clustering
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