Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348

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: CHEMBL3348 (TID: 20088), and it has 60 rows and 59 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.

61 features

pXC50 (target)numeric37 unique values
0 missing
molecule_id (row identifier)nominal60 unique values
0 missing
RBFnumeric16 unique values
0 missing
AACnumeric28 unique values
0 missing
AECCnumeric19 unique values
0 missing
ALOGPnumeric44 unique values
0 missing
ALOGP2numeric44 unique values
0 missing
AMRnumeric44 unique values
0 missing
AMWnumeric45 unique values
0 missing
ARRnumeric16 unique values
0 missing
ATS1enumeric45 unique values
0 missing
ATS1inumeric44 unique values
0 missing
ATS1mnumeric45 unique values
0 missing
ATS1pnumeric45 unique values
0 missing
ATS1snumeric47 unique values
0 missing
ATS1vnumeric42 unique values
0 missing
ATS2enumeric44 unique values
0 missing
ATS2inumeric44 unique values
0 missing
ATS2mnumeric43 unique values
0 missing
ATS2pnumeric44 unique values
0 missing
ATS2snumeric48 unique values
0 missing
ATS2vnumeric44 unique values
0 missing
ATS3enumeric46 unique values
0 missing
ATS3inumeric43 unique values
0 missing
ATS3mnumeric46 unique values
0 missing
ATS3pnumeric45 unique values
0 missing
ATS3snumeric47 unique values
0 missing
ATS3vnumeric47 unique values
0 missing
ATS4enumeric47 unique values
0 missing
ATS4inumeric46 unique values
0 missing
ATS4mnumeric47 unique values
0 missing
ATS4pnumeric48 unique values
0 missing
ATS4snumeric48 unique values
0 missing
ATS4vnumeric46 unique values
0 missing
ATS5enumeric48 unique values
0 missing
ATS5inumeric45 unique values
0 missing
ATS5mnumeric48 unique values
0 missing
ATS5pnumeric48 unique values
0 missing
ATS5snumeric46 unique values
0 missing
ATS5vnumeric48 unique values
0 missing
ATS6enumeric45 unique values
0 missing
ATS6inumeric42 unique values
0 missing
ATS6mnumeric47 unique values
0 missing
ATS6pnumeric47 unique values
0 missing
ATS6snumeric46 unique values
0 missing
ATS6vnumeric47 unique values
0 missing
ATS7enumeric45 unique values
0 missing
ATS7inumeric45 unique values
0 missing
ATS7mnumeric48 unique values
0 missing
ATS7pnumeric49 unique values
0 missing
ATS7snumeric45 unique values
0 missing
ATS7vnumeric46 unique values
0 missing
ATS8enumeric46 unique values
0 missing
ATS8inumeric47 unique values
0 missing
ATS8mnumeric47 unique values
0 missing
ATS8pnumeric49 unique values
0 missing
ATS8snumeric47 unique values
0 missing
ATS8vnumeric46 unique values
0 missing
ATSC1enumeric36 unique values
0 missing
ATSC1inumeric40 unique values
0 missing
ATSC1mnumeric45 unique values
0 missing
Show all 61 features

62 properties

NumberOfInstances
60
Number of instances (rows) of the dataset.
NumberOfFeatures
61
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
60
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile2KurtosisOfNumericAtts
-0.1
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
1.02
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.97
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
-0.56
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
0.91
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.67
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
0.32
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.17
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
10.56
Maximum kurtosis 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
0.19
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
101.91
Maximum of means among attributes of the numeric type.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.36
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.94
Third quartile of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinSkewnessOfNumericAtts
-1.18
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.64
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.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.39
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.95
Maximum skewness among attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.52
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.45
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
22.19
Maximum standard deviation of attributes of the numeric type.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.75
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
0.07
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.02
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
6.06
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.38
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3348
0 runs - estimation_procedure: 50 times Clustering
Define a new task