Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372

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: CHEMBL5372 (TID: 12821), and it has 40 rows and 113 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.

115 features

pXC50 (target)numeric28 unique values
0 missing
molecule_id (row identifier)nominal40 unique values
0 missing
Eig01_AEA.bo.numeric11 unique values
0 missing
Eig01_EA.bo.numeric9 unique values
0 missing
MATS5mnumeric33 unique values
0 missing
SM11_AEA.ri.numeric9 unique values
0 missing
SM15_EA.bo.numeric22 unique values
0 missing
SpDiam_AEA.bo.numeric19 unique values
0 missing
SpDiam_EA.bo.numeric9 unique values
0 missing
SpMax_AEA.bo.numeric11 unique values
0 missing
SpMax_EA.bo.numeric9 unique values
0 missing
SpMax6_Bh.e.numeric35 unique values
0 missing
BIC1numeric29 unique values
0 missing
ATS5enumeric39 unique values
0 missing
SpMin7_Bh.v.numeric32 unique values
0 missing
ATSC8inumeric36 unique values
0 missing
Eig14_EA.ri.numeric31 unique values
0 missing
SpMin7_Bh.e.numeric24 unique values
0 missing
ATS4pnumeric38 unique values
0 missing
Eig15_EA.ri.numeric32 unique values
0 missing
SpMin6_Bh.i.numeric38 unique values
0 missing
SpMin2_Bh.p.numeric31 unique values
0 missing
ATSC6mnumeric39 unique values
0 missing
Eig09_AEA.ri.numeric37 unique values
0 missing
ATSC3inumeric39 unique values
0 missing
ATSC4inumeric39 unique values
0 missing
piPC04numeric23 unique values
0 missing
SpMax6_Bh.i.numeric34 unique values
0 missing
Psi_i_1numeric37 unique values
0 missing
ATS3enumeric37 unique values
0 missing
ATS4enumeric38 unique values
0 missing
ATS4inumeric38 unique values
0 missing
Eig09_EAnumeric20 unique values
0 missing
Eig09_EA.ed.numeric21 unique values
0 missing
Eig09_EA.ri.numeric35 unique values
0 missing
Eig10_EAnumeric21 unique values
0 missing
IC4numeric21 unique values
0 missing
PW5numeric16 unique values
0 missing
SM03_AEA.dm.numeric20 unique values
0 missing
SM04_AEA.dm.numeric21 unique values
0 missing
SM04_AEA.ri.numeric21 unique values
0 missing
Eig09_AEA.ed.numeric18 unique values
0 missing
Eig10_AEA.ed.numeric19 unique values
0 missing
Eig15_AEA.dm.numeric30 unique values
0 missing
MPC05numeric19 unique values
0 missing
MPC09numeric19 unique values
0 missing
MPC10numeric16 unique values
0 missing
piIDnumeric22 unique values
0 missing
SM02_EA.ri.numeric36 unique values
0 missing
SpAD_EA.ri.numeric39 unique values
0 missing
SRW06numeric19 unique values
0 missing
SRW08numeric20 unique values
0 missing
SRW10numeric21 unique values
0 missing
TPCnumeric19 unique values
0 missing
Wapnumeric20 unique values
0 missing
X4numeric21 unique values
0 missing
X5numeric21 unique values
0 missing
ATS3inumeric39 unique values
0 missing
ATS2vnumeric37 unique values
0 missing
Eig10_EA.ed.numeric21 unique values
0 missing
SM05_AEA.ri.numeric21 unique values
0 missing
AACnumeric32 unique values
0 missing
AECCnumeric20 unique values
0 missing
ALOGPnumeric38 unique values
0 missing
ALOGP2numeric38 unique values
0 missing
AMRnumeric39 unique values
0 missing
AMWnumeric37 unique values
0 missing
ARRnumeric16 unique values
0 missing
ATS1enumeric34 unique values
0 missing
ATS1inumeric36 unique values
0 missing
ATS1mnumeric32 unique values
0 missing
ATS1pnumeric33 unique values
0 missing
ATS1snumeric34 unique values
0 missing
ATS1vnumeric33 unique values
0 missing
ATS2enumeric35 unique values
0 missing
ATS2inumeric37 unique values
0 missing
ATS2mnumeric39 unique values
0 missing
ATS2pnumeric36 unique values
0 missing
ATS2snumeric38 unique values
0 missing
ATS3mnumeric39 unique values
0 missing
ATS3pnumeric37 unique values
0 missing
ATS3snumeric35 unique values
0 missing
ATS3vnumeric36 unique values
0 missing
ATS4mnumeric39 unique values
0 missing
ATS4snumeric37 unique values
0 missing
ATS4vnumeric38 unique values
0 missing
ATS5inumeric39 unique values
0 missing
ATS5mnumeric38 unique values
0 missing
ATS5pnumeric39 unique values
0 missing
ATS5snumeric39 unique values
0 missing
ATS5vnumeric38 unique values
0 missing
ATS6enumeric39 unique values
0 missing
ATS6inumeric38 unique values
0 missing
ATS6mnumeric39 unique values
0 missing
ATS6pnumeric38 unique values
0 missing
ATS6snumeric38 unique values
0 missing
ATS6vnumeric36 unique values
0 missing
ATS7enumeric39 unique values
0 missing
ATS7inumeric38 unique values
0 missing
ATS7mnumeric32 unique values
0 missing
ATS7pnumeric35 unique values
0 missing
ATS7snumeric36 unique values
0 missing
ATS7vnumeric38 unique values
0 missing
ATS8enumeric36 unique values
0 missing
ATS8inumeric37 unique values
0 missing
ATS8mnumeric35 unique values
0 missing
ATS8pnumeric38 unique values
0 missing
ATS8snumeric34 unique values
0 missing
ATS8vnumeric36 unique values
0 missing
ATSC1enumeric30 unique values
0 missing
ATSC1inumeric34 unique values
0 missing
ATSC1mnumeric37 unique values
0 missing
ATSC1pnumeric37 unique values
0 missing
ATSC1snumeric37 unique values
0 missing
ATSC1vnumeric37 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
40
Number of instances (rows) of the dataset.
NumberOfFeatures
115
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
114
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
10.56
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.32
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
0.54
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
15327.5
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
5.27
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
99.13
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
-3.1
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.87
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.22
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.25
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.
Quartile3StdDevOfNumericAtts
0.23
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
6335.63
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.9
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
3.17
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
0.51
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
140.36
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.48
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.14
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.11
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
2.88
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.34
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
-0.23
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.14
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
56.07
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
-0.06
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.15
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.58
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-CHEMBL5372
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5372
0 runs - estimation_procedure: 50 times Clustering
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