Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076

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: CHEMBL5076 (TID: 20166), and it has 561 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)numeric330 unique values
0 missing
molecule_id (row identifier)nominal561 unique values
0 missing
SsssNnumeric232 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
ATS7inumeric447 unique values
0 missing
ATSC7mnumeric543 unique values
0 missing
D.Dtr09numeric30 unique values
0 missing
MAXDPnumeric508 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
Chi0_EA.dm.numeric337 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
ATS7enumeric451 unique values
0 missing
Chi1_EA.dm.numeric373 unique values
0 missing
GGI7numeric201 unique values
0 missing
H.047numeric29 unique values
0 missing
Hynumeric245 unique values
0 missing
ATS5mnumeric437 unique values
0 missing
ATS5snumeric447 unique values
0 missing
ATSC7vnumeric536 unique values
0 missing
Eig09_AEA.dm.numeric290 unique values
0 missing
MWC04numeric252 unique values
0 missing
X4numeric415 unique values
0 missing
X4solnumeric438 unique values
0 missing
X5numeric413 unique values
0 missing
X5solnumeric443 unique values
0 missing
GGI8numeric189 unique values
0 missing
NsssNnumeric6 unique values
0 missing
Eig07_EA.ed.numeric303 unique values
0 missing
SM02_AEA.ri.numeric303 unique values
0 missing
Eig05_AEA.ed.numeric321 unique values
0 missing
GGI3numeric104 unique values
0 missing
ATS6inumeric456 unique values
0 missing
ATSC6vnumeric537 unique values
0 missing
CATS2D_02_ALnumeric17 unique values
0 missing
H.046numeric21 unique values
0 missing
CATS2D_03_ALnumeric16 unique values
0 missing
Eig06_EA.dm.numeric13 unique values
0 missing
ATS4snumeric441 unique values
0 missing
ATS6pnumeric462 unique values
0 missing
ATS6vnumeric467 unique values
0 missing
ATS7pnumeric466 unique values
0 missing
ATS8enumeric440 unique values
0 missing
ATSC7pnumeric536 unique values
0 missing
Eig10_AEA.dm.numeric276 unique values
0 missing
Eig13_AEA.ed.numeric267 unique values
0 missing
SpMax4_Bh.e.numeric355 unique values
0 missing
Eig12_AEA.ed.numeric249 unique values
0 missing
MPC03numeric72 unique values
0 missing
MPC04numeric88 unique values
0 missing
MPC05numeric105 unique values
0 missing
MPC06numeric109 unique values
0 missing
MPC07numeric121 unique values
0 missing
MPC08numeric122 unique values
0 missing
MPC09numeric122 unique values
0 missing
MPC10numeric123 unique values
0 missing
MWC05numeric329 unique values
0 missing
MWC06numeric377 unique values
0 missing
MWC07numeric365 unique values
0 missing
MWC08numeric385 unique values
0 missing
MWC09numeric380 unique values
0 missing
MWC10numeric385 unique values
0 missing
SRW08numeric348 unique values
0 missing
TWCnumeric382 unique values
0 missing
ATSC6mnumeric539 unique values
0 missing
ATSC8mnumeric524 unique values
0 missing
ATS5vnumeric458 unique values
0 missing
ATS8inumeric453 unique values
0 missing
Polnumeric59 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
561
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.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.78
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.41
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
17.62
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
2.28
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
28.08
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.94
Third quartile of means 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.
PercentageOfSymbolicFeatures
1.47
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.
MinSkewnessOfNumericAtts
-3.15
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.93
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.01
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.1
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
0.36
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.21
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
37.61
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.32
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.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
2.02
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
-0.55
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
6.09
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.48
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.06
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.
Quartile2KurtosisOfNumericAtts
0.85
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.12
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.11
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
0.13
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
2.62
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.36
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5076
0 runs - estimation_procedure: 50 times Clustering
Define a new task