Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235

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: CHEMBL3235 (TID: 11787), and it has 38 rows and 61 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.

63 features

pXC50 (target)numeric33 unique values
0 missing
molecule_id (row identifier)nominal38 unique values
0 missing
BACnumeric21 unique values
0 missing
DBInumeric19 unique values
0 missing
TIEnumeric37 unique values
0 missing
ATSC6mnumeric37 unique values
0 missing
SPInumeric34 unique values
0 missing
Eig01_AEA.ed.numeric19 unique values
0 missing
Eig01_EAnumeric25 unique values
0 missing
Eig01_EA.ed.numeric25 unique values
0 missing
SM09_AEA.bo.numeric25 unique values
0 missing
SM10_AEA.dm.numeric25 unique values
0 missing
SpDiam_EAnumeric25 unique values
0 missing
SpMax_AEA.ed.numeric19 unique values
0 missing
SpMax_EAnumeric25 unique values
0 missing
SpMax_EA.ed.numeric25 unique values
0 missing
ATS5snumeric35 unique values
0 missing
SpMin1_Bh.s.numeric8 unique values
0 missing
ATSC5enumeric37 unique values
0 missing
GGI3numeric27 unique values
0 missing
SM07_EA.ri.numeric31 unique values
0 missing
SM09_EA.ri.numeric33 unique values
0 missing
SM10_EA.ri.numeric37 unique values
0 missing
SM11_EA.ri.numeric37 unique values
0 missing
SM12_EA.ri.numeric36 unique values
0 missing
SM13_EA.ri.numeric37 unique values
0 missing
SM14_EA.ri.numeric37 unique values
0 missing
SM15_EA.ri.numeric35 unique values
0 missing
ATSC2snumeric34 unique values
0 missing
ATSC5mnumeric37 unique values
0 missing
ATSC5snumeric37 unique values
0 missing
ATSC4mnumeric34 unique values
0 missing
ATS4snumeric37 unique values
0 missing
ATS6snumeric36 unique values
0 missing
X3vnumeric37 unique values
0 missing
ATSC8snumeric37 unique values
0 missing
SpMax8_Bh.e.numeric36 unique values
0 missing
SpMax8_Bh.i.numeric33 unique values
0 missing
SpMax8_Bh.p.numeric34 unique values
0 missing
SpMax8_Bh.v.numeric34 unique values
0 missing
ATS3snumeric34 unique values
0 missing
ATSC7mnumeric37 unique values
0 missing
ATSC8enumeric35 unique values
0 missing
DELSnumeric37 unique values
0 missing
IC3numeric29 unique values
0 missing
MATS5mnumeric32 unique values
0 missing
Psi_i_snumeric31 unique values
0 missing
GGI5numeric29 unique values
0 missing
MAXDPnumeric37 unique values
0 missing
C.numeric21 unique values
0 missing
Eig01_EA.ri.numeric19 unique values
0 missing
SpMax_EA.ri.numeric19 unique values
0 missing
ATSC3pnumeric33 unique values
0 missing
ATSC4pnumeric34 unique values
0 missing
P_VSA_s_3numeric27 unique values
0 missing
ATS3vnumeric32 unique values
0 missing
ATS7snumeric36 unique values
0 missing
ATS8snumeric37 unique values
0 missing
BIDnumeric23 unique values
0 missing
Chi1_AEA.bo.numeric30 unique values
0 missing
Chi1_AEA.dm.numeric30 unique values
0 missing
Chi1_AEA.ed.numeric30 unique values
0 missing
Chi1_AEA.ri.numeric30 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
38
Number of instances (rows) of the dataset.
NumberOfFeatures
63
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
62
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
1.27
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.21
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
47.53
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.29
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.86
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.4
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
-0.82
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
21.92
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.64
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.18
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.17
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
-0.9
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
1.66
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.36
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
7.67
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.1
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
-0.35
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.7
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.5
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
1.72
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
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
178.41
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
-0.59
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
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
16.53
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.98
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3235
0 runs - estimation_procedure: 50 times Clustering
Define a new task