Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644

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: CHEMBL4644 (TID: 11003), and it has 866 rows and 68 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.

70 features

pXC50 (target)numeric489 unique values
0 missing
molecule_id (row identifier)nominal866 unique values
0 missing
JGI5numeric27 unique values
0 missing
Eig05_EA.dm.numeric128 unique values
0 missing
HNarnumeric233 unique values
0 missing
Eig04_AEA.dm.numeric388 unique values
0 missing
Eig04_EA.dm.numeric128 unique values
0 missing
X0Anumeric65 unique values
0 missing
GGI6numeric506 unique values
0 missing
Eig05_AEA.dm.numeric383 unique values
0 missing
Eig06_EA.dm.numeric128 unique values
0 missing
SM05_EA.dm.numeric242 unique values
0 missing
NdOnumeric22 unique values
0 missing
O.058numeric22 unique values
0 missing
ON0numeric274 unique values
0 missing
Psi_i_snumeric619 unique values
0 missing
SM04_EA.dm.numeric339 unique values
0 missing
SM02_EA.dm.numeric324 unique values
0 missing
SM06_EA.dm.numeric321 unique values
0 missing
ZM2MulPernumeric761 unique values
0 missing
ZM2Pernumeric758 unique values
0 missing
PCRnumeric270 unique values
0 missing
GATS2snumeric226 unique values
0 missing
ZM2Vnumeric491 unique values
0 missing
DELSnumeric783 unique values
0 missing
SM11_EA.ed.numeric528 unique values
0 missing
SM13_EA.ed.numeric514 unique values
0 missing
CATS2D_05_ALnumeric25 unique values
0 missing
ZM1Kupnumeric708 unique values
0 missing
Eta_Bnumeric360 unique values
0 missing
JGI10numeric10 unique values
0 missing
SpMAD_EA.dm.numeric345 unique values
0 missing
CATS2D_08_DDnumeric12 unique values
0 missing
SpMax6_Bh.m.numeric421 unique values
0 missing
MATS5snumeric318 unique values
0 missing
ATS2snumeric597 unique values
0 missing
AACnumeric338 unique values
0 missing
IC0numeric338 unique values
0 missing
Menumeric48 unique values
0 missing
Eig11_EA.dm.numeric90 unique values
0 missing
Eig06_AEA.ri.numeric466 unique values
0 missing
CMC.80numeric2 unique values
0 missing
Eta_epsinumeric637 unique values
0 missing
ATS1snumeric575 unique values
0 missing
ATSC6mnumeric778 unique values
0 missing
SpMax7_Bh.m.numeric435 unique values
0 missing
PDInumeric129 unique values
0 missing
CATS2D_03_DLnumeric32 unique values
0 missing
Infective.80numeric2 unique values
0 missing
CATS2D_09_DLnumeric41 unique values
0 missing
MATS3inumeric255 unique values
0 missing
Eig05_EA.bo.numeric361 unique values
0 missing
SM15_AEA.ri.numeric361 unique values
0 missing
ECCnumeric497 unique values
0 missing
ATSC5mnumeric778 unique values
0 missing
Eig07_EA.dm.numeric121 unique values
0 missing
GNarnumeric205 unique values
0 missing
Eig12_EA.dm.numeric89 unique values
0 missing
SpAD_EA.dm.numeric367 unique values
0 missing
ATS5enumeric612 unique values
0 missing
Eig04_EAnumeric370 unique values
0 missing
SM12_AEA.bo.numeric370 unique values
0 missing
Psychotic.80numeric2 unique values
0 missing
Eig04_AEA.ri.numeric404 unique values
0 missing
SM07_EAnumeric453 unique values
0 missing
DLS_01numeric4 unique values
0 missing
SpMax6_Bh.v.numeric401 unique values
0 missing
ATS5inumeric585 unique values
0 missing
SM09_AEA.ed.numeric539 unique values
0 missing
IDDEnumeric469 unique values
0 missing
Show all 70 features

62 properties

NumberOfInstances
866
Number of instances (rows) of the dataset.
NumberOfFeatures
70
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
69
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.73
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.52
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1060.95
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.18
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.36
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
0.99
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
1.47
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
71.41
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.32
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
0.08
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
0.88
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.08
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.58
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.35
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
43.76
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
0.39
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.59
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.51
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
17.17
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.01
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
1033.48
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
2.41
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
98.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
9.89
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.22
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.43
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-CHEMBL4644
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4644
0 runs - estimation_procedure: 50 times Clustering
Define a new task