Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1287600 (TID: 103602), and it has 12 rows and 60 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.

62 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
AMWnumeric12 unique values
0 missing
ARRnumeric11 unique values
0 missing
ATSC1vnumeric12 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
ATSC3pnumeric12 unique values
0 missing
ATSC4vnumeric12 unique values
0 missing
ATSC5mnumeric12 unique values
0 missing
ATSC5vnumeric12 unique values
0 missing
ATSC6vnumeric12 unique values
0 missing
BLInumeric12 unique values
0 missing
C.003numeric3 unique values
0 missing
C.019numeric3 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
DBInumeric11 unique values
0 missing
DELSnumeric12 unique values
0 missing
Eig05_AEA.dm.numeric11 unique values
0 missing
Eig06_EA.ri.numeric12 unique values
0 missing
Eig07_AEA.bo.numeric11 unique values
0 missing
Eig07_AEA.dm.numeric11 unique values
0 missing
Eig07_EAnumeric12 unique values
0 missing
Eig07_EA.bo.numeric12 unique values
0 missing
Eig08_AEA.bo.numeric11 unique values
0 missing
Eig08_AEA.dm.numeric12 unique values
0 missing
Eig08_EAnumeric12 unique values
0 missing
Eig08_EA.bo.numeric11 unique values
0 missing
Eig09_AEA.dm.numeric12 unique values
0 missing
Eig10_AEA.dm.numeric12 unique values
0 missing
Eig11_AEA.dm.numeric12 unique values
0 missing
Eig12_AEA.dm.numeric12 unique values
0 missing
Eta_betaP_Anumeric12 unique values
0 missing
Eta_C_Anumeric11 unique values
0 missing
Eta_Fnumeric12 unique values
0 missing
Eta_FL_Anumeric11 unique values
0 missing
Eta_L_Anumeric12 unique values
0 missing
GATS2snumeric12 unique values
0 missing
GATS5vnumeric12 unique values
0 missing
GATS8enumeric12 unique values
0 missing
GATS8snumeric12 unique values
0 missing
GMTIVnumeric12 unique values
0 missing
H.053numeric3 unique values
0 missing
ICRnumeric12 unique values
0 missing
MATS2inumeric12 unique values
0 missing
MATS3vnumeric12 unique values
0 missing
MATS5enumeric12 unique values
0 missing
MATS5snumeric12 unique values
0 missing
MATS8mnumeric12 unique values
0 missing
MATS8vnumeric12 unique values
0 missing
Minumeric10 unique values
0 missing
Mpnumeric11 unique values
0 missing
Mvnumeric12 unique values
0 missing
NaaCHnumeric6 unique values
0 missing
nABnumeric5 unique values
0 missing
nCarnumeric7 unique values
0 missing
nCsp2numeric7 unique values
0 missing
nCsp3numeric7 unique values
0 missing
nOHsnumeric2 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
62
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
61
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
11.07
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.12
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
2.57
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
30153.5
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
4.6
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
98.39
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
-2.34
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.61
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.57
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
3.28
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
2.72
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
21458.23
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.01
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
0.59
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1.79
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
498.64
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.38
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.01
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.33
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
5.17
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.11
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
-0.24
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.27
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
353.78
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
-0.54
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.87
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.45
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-CHEMBL1287600
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287600
0 runs - estimation_procedure: 50 times Clustering
Define a new task