Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349

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: CHEMBL2349 (TID: 12735), and it has 646 rows and 69 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.

71 features

pXC50 (target)numeric46 unique values
0 missing
molecule_id (row identifier)nominal646 unique values
0 missing
Chi0_EA.dm.numeric559 unique values
0 missing
SaaNHnumeric177 unique values
0 missing
ATSC3mnumeric624 unique values
0 missing
Chi1_EA.dm.numeric568 unique values
0 missing
Eig04_EA.dm.numeric44 unique values
0 missing
Chi1_EA.bo.numeric576 unique values
0 missing
SpMin6_Bh.s.numeric358 unique values
0 missing
ATS5inumeric499 unique values
0 missing
ATS4enumeric496 unique values
0 missing
ATSC4pnumeric623 unique values
0 missing
ATS4inumeric493 unique values
0 missing
ATS8snumeric531 unique values
0 missing
AACnumeric360 unique values
0 missing
AECCnumeric489 unique values
0 missing
ALOGPnumeric577 unique values
0 missing
ALOGP2numeric616 unique values
0 missing
AMRnumeric618 unique values
0 missing
AMWnumeric507 unique values
0 missing
ARRnumeric179 unique values
0 missing
ATS1enumeric440 unique values
0 missing
ATS1inumeric437 unique values
0 missing
ATS1mnumeric428 unique values
0 missing
ATS1pnumeric423 unique values
0 missing
ATS1snumeric443 unique values
0 missing
ATS1vnumeric426 unique values
0 missing
ATS2enumeric461 unique values
0 missing
ATS2inumeric462 unique values
0 missing
ATS2mnumeric448 unique values
0 missing
ATS2pnumeric442 unique values
0 missing
ATS2snumeric488 unique values
0 missing
ATS2vnumeric436 unique values
0 missing
ATS3enumeric464 unique values
0 missing
ATS3inumeric474 unique values
0 missing
ATS3mnumeric454 unique values
0 missing
ATS3pnumeric453 unique values
0 missing
ATS3snumeric478 unique values
0 missing
ATS3vnumeric457 unique values
0 missing
ATS4mnumeric488 unique values
0 missing
ATS4pnumeric493 unique values
0 missing
ATS4snumeric487 unique values
0 missing
ATS4vnumeric480 unique values
0 missing
ATS5enumeric499 unique values
0 missing
ATS5mnumeric498 unique values
0 missing
ATS5pnumeric496 unique values
0 missing
ATS5snumeric503 unique values
0 missing
ATS5vnumeric498 unique values
0 missing
ATS6enumeric518 unique values
0 missing
ATS6inumeric519 unique values
0 missing
ATS6mnumeric496 unique values
0 missing
ATS6pnumeric503 unique values
0 missing
ATS6snumeric506 unique values
0 missing
ATS6vnumeric509 unique values
0 missing
ATS7enumeric525 unique values
0 missing
ATS7inumeric533 unique values
0 missing
ATS7mnumeric521 unique values
0 missing
ATS7pnumeric526 unique values
0 missing
ATS7snumeric528 unique values
0 missing
ATS7vnumeric517 unique values
0 missing
ATS8enumeric545 unique values
0 missing
ATS8inumeric551 unique values
0 missing
ATS8mnumeric519 unique values
0 missing
ATS8pnumeric545 unique values
0 missing
ATS8vnumeric525 unique values
0 missing
ATSC1enumeric211 unique values
0 missing
ATSC1inumeric405 unique values
0 missing
ATSC1mnumeric591 unique values
0 missing
ATSC1pnumeric570 unique values
0 missing
ATSC1snumeric614 unique values
0 missing
ATSC1vnumeric576 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
646
Number of instances (rows) of the dataset.
NumberOfFeatures
71
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
70
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanKurtosisOfNumericAtts
3.25
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
6.77
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.04
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.27
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.67
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
0.69
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.11
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.31
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.18
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
1.56
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
-0.3
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.64
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
21.82
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.1
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
105.9
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
5.93
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
98.59
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.5
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.92
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.41
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.8
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
0.29
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
23.05
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.26
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.64
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
3.72
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2349
0 runs - estimation_procedure: 50 times Clustering
Define a new task