Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179

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: CHEMBL3179 (TID: 11505), and it has 25 rows and 114 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.

116 features

pXC50 (target)numeric24 unique values
0 missing
molecule_id (row identifier)nominal25 unique values
0 missing
MATS7mnumeric18 unique values
0 missing
MATS6pnumeric17 unique values
0 missing
ATS2snumeric19 unique values
0 missing
Eig03_AEA.dm.numeric19 unique values
0 missing
Eig04_EA.dm.numeric8 unique values
0 missing
Eig07_AEA.dm.numeric16 unique values
0 missing
Eig08_AEA.dm.numeric18 unique values
0 missing
Eig13_AEA.dm.numeric17 unique values
0 missing
Eig14_AEA.dm.numeric18 unique values
0 missing
MATS2enumeric18 unique values
0 missing
Eig05_AEA.dm.numeric18 unique values
0 missing
Eig06_AEA.dm.numeric15 unique values
0 missing
Psi_i_snumeric16 unique values
0 missing
ZM1Kupnumeric18 unique values
0 missing
ZM1MulPernumeric19 unique values
0 missing
ZM1Pernumeric19 unique values
0 missing
ZM1Vnumeric16 unique values
0 missing
Eig09_AEA.dm.numeric17 unique values
0 missing
GATS8mnumeric19 unique values
0 missing
MATS8enumeric19 unique values
0 missing
MATS8mnumeric19 unique values
0 missing
SpAD_EA.dm.numeric10 unique values
0 missing
MATS8snumeric18 unique values
0 missing
GATS8enumeric19 unique values
0 missing
SpMin2_Bh.e.numeric16 unique values
0 missing
Eig09_AEA.bo.numeric13 unique values
0 missing
Eig09_EA.bo.numeric14 unique values
0 missing
GATS8inumeric18 unique values
0 missing
ZM2Kupnumeric19 unique values
0 missing
ZM2MulPernumeric19 unique values
0 missing
ZM2Pernumeric19 unique values
0 missing
ZM2Vnumeric19 unique values
0 missing
MATS3inumeric19 unique values
0 missing
AACnumeric17 unique values
0 missing
AECCnumeric14 unique values
0 missing
ALOGPnumeric18 unique values
0 missing
ALOGP2numeric18 unique values
0 missing
AMRnumeric18 unique values
0 missing
AMWnumeric17 unique values
0 missing
ARRnumeric11 unique values
0 missing
ATS1enumeric17 unique values
0 missing
ATS1inumeric18 unique values
0 missing
ATS1mnumeric18 unique values
0 missing
ATS1pnumeric18 unique values
0 missing
ATS1snumeric18 unique values
0 missing
ATS1vnumeric18 unique values
0 missing
ATS2enumeric18 unique values
0 missing
ATS2inumeric18 unique values
0 missing
ATS2mnumeric18 unique values
0 missing
ATS2pnumeric18 unique values
0 missing
ATS2vnumeric18 unique values
0 missing
ATS3enumeric18 unique values
0 missing
ATS3inumeric18 unique values
0 missing
ATS3mnumeric19 unique values
0 missing
ATS3pnumeric19 unique values
0 missing
ATS3snumeric19 unique values
0 missing
ATS3vnumeric19 unique values
0 missing
ATS4enumeric19 unique values
0 missing
ATS4inumeric19 unique values
0 missing
ATS4mnumeric19 unique values
0 missing
ATS4pnumeric19 unique values
0 missing
ATS4snumeric19 unique values
0 missing
ATS4vnumeric19 unique values
0 missing
ATS5enumeric19 unique values
0 missing
ATS5inumeric19 unique values
0 missing
ATS5mnumeric19 unique values
0 missing
ATS5pnumeric19 unique values
0 missing
ATS5snumeric19 unique values
0 missing
ATS5vnumeric19 unique values
0 missing
ATS6enumeric19 unique values
0 missing
ATS6inumeric19 unique values
0 missing
ATS6mnumeric19 unique values
0 missing
ATS6pnumeric19 unique values
0 missing
ATS6snumeric19 unique values
0 missing
ATS6vnumeric19 unique values
0 missing
ATS7enumeric19 unique values
0 missing
ATS7inumeric19 unique values
0 missing
ATS7mnumeric19 unique values
0 missing
ATS7pnumeric19 unique values
0 missing
ATS7snumeric19 unique values
0 missing
ATS7vnumeric19 unique values
0 missing
ATS8enumeric19 unique values
0 missing
ATS8inumeric19 unique values
0 missing
ATS8mnumeric19 unique values
0 missing
ATS8pnumeric19 unique values
0 missing
ATS8snumeric19 unique values
0 missing
ATS8vnumeric19 unique values
0 missing
ATSC1enumeric17 unique values
0 missing
ATSC1inumeric18 unique values
0 missing
ATSC1mnumeric18 unique values
0 missing
ATSC1pnumeric18 unique values
0 missing
ATSC1snumeric19 unique values
0 missing
ATSC1vnumeric18 unique values
0 missing
ATSC2enumeric17 unique values
0 missing
ATSC2inumeric18 unique values
0 missing
ATSC2mnumeric18 unique values
0 missing
ATSC2pnumeric18 unique values
0 missing
ATSC2snumeric19 unique values
0 missing
ATSC2vnumeric18 unique values
0 missing
ATSC3enumeric19 unique values
0 missing
ATSC3inumeric19 unique values
0 missing
ATSC3mnumeric19 unique values
0 missing
ATSC3pnumeric19 unique values
0 missing
ATSC3snumeric19 unique values
0 missing
ATSC3vnumeric19 unique values
0 missing
ATSC4enumeric19 unique values
0 missing
ATSC4inumeric19 unique values
0 missing
ATSC4mnumeric19 unique values
0 missing
ATSC4pnumeric19 unique values
0 missing
ATSC4snumeric19 unique values
0 missing
ATSC4vnumeric19 unique values
0 missing
ATSC5enumeric19 unique values
0 missing
ATSC5inumeric19 unique values
0 missing
ATSC5mnumeric19 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
25
Number of instances (rows) of the dataset.
NumberOfFeatures
116
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
115
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
99.14
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.73
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.
PercentageOfSymbolicFeatures
0.86
Percentage of nominal 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
-3.67
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.28
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.25
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-1.07
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.09
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
80.45
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.8
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
0.08
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.58
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
40.61
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.14
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.59
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
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.
Quartile2KurtosisOfNumericAtts
-0.56
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.64
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.98
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.
MeanSkewnessOfNumericAtts
-0.17
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
6.43
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.15
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.22
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.89
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
14.18
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.14
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
0.38
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
562.26
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3179
0 runs - estimation_procedure: 50 times Clustering
Define a new task