Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL3721 (TID: 10163), and it has 151 rows and 66 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.

68 features

pXC50 (target)numeric85 unique values
0 missing
molecule_id (row identifier)nominal151 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
SM07_EA.bo.numeric117 unique values
0 missing
SpMax3_Bh.i.numeric112 unique values
0 missing
AACnumeric118 unique values
0 missing
AECCnumeric118 unique values
0 missing
ALOGPnumeric146 unique values
0 missing
ALOGP2numeric147 unique values
0 missing
AMRnumeric147 unique values
0 missing
AMWnumeric129 unique values
0 missing
ARRnumeric84 unique values
0 missing
ATS1enumeric131 unique values
0 missing
ATS1inumeric134 unique values
0 missing
ATS1mnumeric129 unique values
0 missing
ATS1pnumeric130 unique values
0 missing
ATS1snumeric133 unique values
0 missing
ATS1vnumeric134 unique values
0 missing
ATS2enumeric126 unique values
0 missing
ATS2inumeric138 unique values
0 missing
ATS2mnumeric138 unique values
0 missing
ATS2pnumeric141 unique values
0 missing
ATS2snumeric135 unique values
0 missing
ATS2vnumeric134 unique values
0 missing
ATS3enumeric138 unique values
0 missing
ATS3inumeric136 unique values
0 missing
ATS3mnumeric134 unique values
0 missing
ATS3pnumeric134 unique values
0 missing
ATS3snumeric139 unique values
0 missing
ATS3vnumeric138 unique values
0 missing
ATS4enumeric140 unique values
0 missing
ATS4inumeric133 unique values
0 missing
ATS4mnumeric135 unique values
0 missing
ATS4pnumeric141 unique values
0 missing
ATS4snumeric141 unique values
0 missing
ATS4vnumeric140 unique values
0 missing
ATS5enumeric138 unique values
0 missing
ATS5inumeric140 unique values
0 missing
ATS5mnumeric137 unique values
0 missing
ATS5pnumeric144 unique values
0 missing
ATS5snumeric142 unique values
0 missing
ATS5vnumeric142 unique values
0 missing
ATS6enumeric145 unique values
0 missing
ATS6inumeric140 unique values
0 missing
ATS6mnumeric139 unique values
0 missing
ATS6pnumeric144 unique values
0 missing
ATS6snumeric142 unique values
0 missing
ATS6vnumeric141 unique values
0 missing
ATS7enumeric145 unique values
0 missing
ATS7inumeric144 unique values
0 missing
ATS7mnumeric139 unique values
0 missing
ATS7pnumeric144 unique values
0 missing
ATS7snumeric146 unique values
0 missing
ATS7vnumeric141 unique values
0 missing
ATS8enumeric142 unique values
0 missing
ATS8inumeric140 unique values
0 missing
ATS8mnumeric143 unique values
0 missing
ATS8pnumeric143 unique values
0 missing
ATS8snumeric145 unique values
0 missing
ATS8vnumeric144 unique values
0 missing
ATSC1enumeric106 unique values
0 missing
ATSC1inumeric129 unique values
0 missing
ATSC1mnumeric141 unique values
0 missing
ATSC1pnumeric141 unique values
0 missing
ATSC1snumeric147 unique values
0 missing
ATSC1vnumeric141 unique values
0 missing
ATSC2enumeric128 unique values
0 missing
ATSC2inumeric142 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
151
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.45
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.49
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
0.7
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.02
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.5
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
0.38
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
0.05
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.47
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
23.14
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.11
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
107.94
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
4.14
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
98.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.98
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.12
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.72
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.1
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.97
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
36.53
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.51
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.59
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
3.77
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
4.16
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
6.23
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.03
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.41
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.32
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3721
0 runs - estimation_procedure: 50 times Clustering
Define a new task