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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4940 (TID: 10199), and it has 12 rows and 58 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.

60 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
GATS2snumeric12 unique values
0 missing
GATS6vnumeric12 unique values
0 missing
GATS7inumeric12 unique values
0 missing
MATS6pnumeric12 unique values
0 missing
MATS6vnumeric12 unique values
0 missing
MATS7inumeric12 unique values
0 missing
X3Anumeric10 unique values
0 missing
GATS7vnumeric12 unique values
0 missing
MATS5snumeric11 unique values
0 missing
BIC4numeric12 unique values
0 missing
SIC4numeric11 unique values
0 missing
SIC5numeric12 unique values
0 missing
X5Anumeric8 unique values
0 missing
ATSC8enumeric12 unique values
0 missing
BACnumeric9 unique values
0 missing
AACnumeric9 unique values
0 missing
AECCnumeric12 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
AMRnumeric12 unique values
0 missing
AMWnumeric9 unique values
0 missing
ARRnumeric9 unique values
0 missing
ATS1enumeric9 unique values
0 missing
ATS1inumeric9 unique values
0 missing
ATS1mnumeric9 unique values
0 missing
ATS1pnumeric9 unique values
0 missing
ATS1snumeric12 unique values
0 missing
ATS1vnumeric9 unique values
0 missing
ATS2enumeric9 unique values
0 missing
ATS2inumeric12 unique values
0 missing
ATS2mnumeric12 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3inumeric12 unique values
0 missing
ATS3mnumeric12 unique values
0 missing
ATS3pnumeric12 unique values
0 missing
ATS3snumeric12 unique values
0 missing
ATS3vnumeric12 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS4inumeric12 unique values
0 missing
ATS4mnumeric12 unique values
0 missing
ATS4pnumeric12 unique values
0 missing
ATS4snumeric12 unique values
0 missing
ATS4vnumeric12 unique values
0 missing
ATS5enumeric12 unique values
0 missing
ATS5inumeric12 unique values
0 missing
ATS5mnumeric12 unique values
0 missing
ATS5pnumeric12 unique values
0 missing
ATS5snumeric12 unique values
0 missing
ATS5vnumeric12 unique values
0 missing
ATS6enumeric12 unique values
0 missing
ATS6inumeric12 unique values
0 missing
ATS6mnumeric12 unique values
0 missing
ATS6pnumeric12 unique values
0 missing
ATS6snumeric12 unique values
0 missing
ATS6vnumeric12 unique values
0 missing
Show all 60 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
60
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
59
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.11
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
5.86
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
5.83
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-2.65
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.35
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.24
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
5.22
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
5
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.85
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.72
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.
MeanStdDevOfNumericAtts
1.84
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-1.48
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.58
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.53
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
11.82
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.14
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
83.89
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
8.83
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
98.33
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.6
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.29
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.67
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.43
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.
Quartile3SkewnessOfNumericAtts
0.75
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
31.12
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
3.42
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.95
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4940
0 runs - estimation_procedure: 50 times Clustering
Define a new task