Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476

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: CHEMBL3476 (TID: 10751), and it has 714 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)numeric197 unique values
0 missing
molecule_id (row identifier)nominal714 unique values
0 missing
SM12_EA.bo.numeric502 unique values
0 missing
SM14_EA.bo.numeric506 unique values
0 missing
SM13_EA.bo.numeric484 unique values
0 missing
SM15_EA.bo.numeric491 unique values
0 missing
SM11_EA.bo.numeric495 unique values
0 missing
SM10_EA.bo.numeric502 unique values
0 missing
SM09_EA.bo.numeric502 unique values
0 missing
SM07_EA.bo.numeric478 unique values
0 missing
SM08_EA.bo.numeric481 unique values
0 missing
Eig01_AEA.bo.numeric291 unique values
0 missing
SpMax_AEA.bo.numeric291 unique values
0 missing
SpMax1_Bh.p.numeric236 unique values
0 missing
SM06_EA.bo.numeric447 unique values
0 missing
SM05_EA.bo.numeric426 unique values
0 missing
SpMax1_Bh.e.numeric221 unique values
0 missing
SpMax1_Bh.m.numeric280 unique values
0 missing
SpMax1_Bh.i.numeric232 unique values
0 missing
SpMax1_Bh.v.numeric237 unique values
0 missing
SaaaCnumeric439 unique values
0 missing
Eig02_EA.bo.numeric376 unique values
0 missing
SM12_AEA.ri.numeric376 unique values
0 missing
SaaNHnumeric189 unique values
0 missing
nPyrrolesnumeric3 unique values
0 missing
Eig01_EA.bo.numeric300 unique values
0 missing
SM11_AEA.ri.numeric300 unique values
0 missing
SpDiam_EA.bo.numeric300 unique values
0 missing
SpMax_EA.bo.numeric300 unique values
0 missing
NaaaCnumeric8 unique values
0 missing
Eig02_EA.dm.numeric75 unique values
0 missing
P_VSA_s_5numeric52 unique values
0 missing
CATS2D_09_DDnumeric4 unique values
0 missing
CATS2D_09_DAnumeric8 unique values
0 missing
Eta_sh_xnumeric76 unique values
0 missing
piPC07numeric499 unique values
0 missing
nCONNnumeric3 unique values
0 missing
Eig03_AEA.bo.numeric407 unique values
0 missing
BLTF96numeric301 unique values
0 missing
MLOGPnumeric565 unique values
0 missing
MLOGP2numeric607 unique values
0 missing
nCb.numeric13 unique values
0 missing
BLTA96numeric329 unique values
0 missing
BLTD48numeric311 unique values
0 missing
piPC10numeric519 unique values
0 missing
piPC09numeric525 unique values
0 missing
piPC08numeric508 unique values
0 missing
SddssSnumeric133 unique values
0 missing
Eig01_AEA.ed.numeric316 unique values
0 missing
SpMax_AEA.ed.numeric316 unique values
0 missing
N.067numeric3 unique values
0 missing
C.043numeric3 unique values
0 missing
nR09numeric6 unique values
0 missing
Eig01_EAnumeric285 unique values
0 missing
SM09_AEA.bo.numeric285 unique values
0 missing
SpDiam_EAnumeric285 unique values
0 missing
SpMax_EAnumeric285 unique values
0 missing
Eig03_EA.bo.numeric408 unique values
0 missing
SM13_AEA.ri.numeric408 unique values
0 missing
SpMax3_Bh.m.numeric374 unique values
0 missing
C.034numeric5 unique values
0 missing
SM13_EA.ed.numeric509 unique values
0 missing
SM02_EA.dm.numeric243 unique values
0 missing
N.073numeric4 unique values
0 missing
nArNHRnumeric3 unique values
0 missing
Eig03_EAnumeric406 unique values
0 missing
SM11_AEA.bo.numeric406 unique values
0 missing
piPC06numeric471 unique values
0 missing
SM03_EA.bo.numeric117 unique values
0 missing
SM04_EA.bo.numeric429 unique values
0 missing
CATS2D_02_DDnumeric5 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
714
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.
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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.1
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.09
Second quartile (Median) of kurtosis 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
0.2
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.04
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.89
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
-0.24
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.91
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.45
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
52.29
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.67
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
31.93
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
1.83
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
98.59
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.32
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.95
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
5.91
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.66
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
18.61
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.42
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.82
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
0.97
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
2.79
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
5.8
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.65
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.46
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3476
0 runs - estimation_procedure: 50 times Clustering
Define a new task