Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918

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: CHEMBL2918 (TID: 10207), and it has 89 rows and 65 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.

67 features

pXC50 (target)numeric16 unique values
0 missing
molecule_id (row identifier)nominal89 unique values
0 missing
D.Dtr07numeric10 unique values
0 missing
SdOnumeric69 unique values
0 missing
MATS3inumeric76 unique values
0 missing
AACnumeric82 unique values
0 missing
AECCnumeric87 unique values
0 missing
ALOGPnumeric89 unique values
0 missing
ALOGP2numeric89 unique values
0 missing
AMRnumeric89 unique values
0 missing
AMWnumeric85 unique values
0 missing
ARRnumeric67 unique values
0 missing
ATS1enumeric86 unique values
0 missing
ATS1inumeric81 unique values
0 missing
ATS1mnumeric84 unique values
0 missing
ATS1pnumeric84 unique values
0 missing
ATS1snumeric83 unique values
0 missing
ATS1vnumeric82 unique values
0 missing
ATS2enumeric80 unique values
0 missing
ATS2inumeric85 unique values
0 missing
ATS2mnumeric87 unique values
0 missing
ATS2pnumeric84 unique values
0 missing
ATS2snumeric88 unique values
0 missing
ATS2vnumeric87 unique values
0 missing
ATS3enumeric87 unique values
0 missing
ATS3inumeric83 unique values
0 missing
ATS3mnumeric84 unique values
0 missing
ATS3pnumeric85 unique values
0 missing
ATS3snumeric83 unique values
0 missing
ATS3vnumeric85 unique values
0 missing
ATS4enumeric83 unique values
0 missing
ATS4inumeric89 unique values
0 missing
ATS4mnumeric83 unique values
0 missing
ATS4pnumeric85 unique values
0 missing
ATS4snumeric87 unique values
0 missing
ATS4vnumeric88 unique values
0 missing
ATS5enumeric86 unique values
0 missing
ATS5inumeric86 unique values
0 missing
ATS5mnumeric87 unique values
0 missing
ATS5pnumeric87 unique values
0 missing
ATS5snumeric87 unique values
0 missing
ATS5vnumeric87 unique values
0 missing
ATS6enumeric83 unique values
0 missing
ATS6inumeric85 unique values
0 missing
ATS6mnumeric85 unique values
0 missing
ATS6pnumeric88 unique values
0 missing
ATS6snumeric83 unique values
0 missing
ATS6vnumeric86 unique values
0 missing
ATS7enumeric86 unique values
0 missing
ATS7inumeric86 unique values
0 missing
ATS7mnumeric88 unique values
0 missing
ATS7pnumeric87 unique values
0 missing
ATS7snumeric87 unique values
0 missing
ATS7vnumeric87 unique values
0 missing
ATS8enumeric85 unique values
0 missing
ATS8inumeric86 unique values
0 missing
ATS8mnumeric87 unique values
0 missing
ATS8pnumeric88 unique values
0 missing
ATS8snumeric87 unique values
0 missing
ATS8vnumeric86 unique values
0 missing
ATSC1enumeric74 unique values
0 missing
ATSC1inumeric84 unique values
0 missing
ATSC1mnumeric87 unique values
0 missing
ATSC1pnumeric88 unique values
0 missing
ATSC1snumeric89 unique values
0 missing
ATSC1vnumeric88 unique values
0 missing
ATSC2enumeric79 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
89
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
2.88
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.07
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.32
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
24.06
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.65
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.38
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
4.06
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
0.37
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
6.9
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.15
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.24
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.6
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
-0.26
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.75
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.23
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.45
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
1.58
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
0.07
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.02
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
8.3
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.06
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
124.31
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
0.18
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
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.4
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.18
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
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-CHEMBL2918
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2918
0 runs - estimation_procedure: 50 times Clustering
Define a new task