Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2889 (TID: 12388), and it has 494 rows and 70 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.

72 features

pXC50 (target)numeric245 unique values
0 missing
molecule_id (row identifier)nominal494 unique values
0 missing
SaaOnumeric103 unique values
0 missing
CATS2D_09_NLnumeric5 unique values
0 missing
CATS2D_06_NLnumeric6 unique values
0 missing
CATS2D_01_ANnumeric5 unique values
0 missing
CATS2D_01_DNnumeric5 unique values
0 missing
CATS2D_03_DNnumeric3 unique values
0 missing
ZM1MulPernumeric469 unique values
0 missing
nArCOOHnumeric3 unique values
0 missing
ZM1Vnumeric207 unique values
0 missing
Eig09_AEA.ed.numeric368 unique values
0 missing
Eig08_AEA.ed.numeric365 unique values
0 missing
C.025numeric9 unique values
0 missing
DLS_consnumeric50 unique values
0 missing
Eig08_EA.ed.numeric388 unique values
0 missing
SM03_AEA.ri.numeric388 unique values
0 missing
GGI10numeric197 unique values
0 missing
CATS2D_01_NLnumeric4 unique values
0 missing
nCarnumeric27 unique values
0 missing
ZM1Pernumeric469 unique values
0 missing
Eig09_EA.ed.numeric378 unique values
0 missing
SM04_AEA.ri.numeric378 unique values
0 missing
Eig08_EAnumeric335 unique values
0 missing
SM02_AEA.dm.numeric335 unique values
0 missing
CATS2D_05_ANnumeric5 unique values
0 missing
CATS2D_07_NLnumeric6 unique values
0 missing
nROHnumeric5 unique values
0 missing
Eig08_AEA.dm.numeric371 unique values
0 missing
P_VSA_e_5numeric126 unique values
0 missing
Ramnumeric18 unique values
0 missing
PCRnumeric289 unique values
0 missing
GGI7numeric309 unique values
0 missing
CATS2D_04_NLnumeric6 unique values
0 missing
CATS2D_03_NLnumeric4 unique values
0 missing
Eig03_AEA.bo.numeric325 unique values
0 missing
P_VSA_m_3numeric151 unique values
0 missing
nABnumeric20 unique values
0 missing
SpMax5_Bh.s.numeric310 unique values
0 missing
Eig05_AEA.ed.numeric363 unique values
0 missing
SdssCnumeric400 unique values
0 missing
Eta_F_Anumeric351 unique values
0 missing
SM03_EA.ri.numeric348 unique values
0 missing
Eig08_EA.ri.numeric362 unique values
0 missing
CATS2D_02_NLnumeric5 unique values
0 missing
ATS6mnumeric423 unique values
0 missing
Eig10_AEA.dm.numeric345 unique values
0 missing
Eta_Bnumeric254 unique values
0 missing
SAdonnumeric53 unique values
0 missing
Infective.80numeric2 unique values
0 missing
Eig14_AEA.dm.numeric332 unique values
0 missing
ZM1Kupnumeric459 unique values
0 missing
GGI9numeric256 unique values
0 missing
Eig15_AEA.dm.numeric362 unique values
0 missing
SM03_AEA.ed.numeric353 unique values
0 missing
CMC.80numeric2 unique values
0 missing
GGI5numeric303 unique values
0 missing
CATS2D_07_ANnumeric3 unique values
0 missing
CATS2D_08_DAnumeric8 unique values
0 missing
GMTIVnumeric468 unique values
0 missing
Eig04_EA.bo.numeric351 unique values
0 missing
SM14_AEA.ri.numeric351 unique values
0 missing
SM02_EA.ed.numeric289 unique values
0 missing
GGI4numeric342 unique values
0 missing
ATS3mnumeric383 unique values
0 missing
Eig03_EA.ed.numeric377 unique values
0 missing
SM12_AEA.dm.numeric377 unique values
0 missing
Eig03_AEA.ed.numeric337 unique values
0 missing
nFuranesnumeric2 unique values
0 missing
CATS2D_08_NLnumeric5 unique values
0 missing
C.034numeric4 unique values
0 missing
Eig09_AEA.dm.numeric343 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
494
Number of instances (rows) of the dataset.
NumberOfFeatures
72
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
71
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
0.15
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.19
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
1.19
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.41
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1032.32
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
1.07
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.81
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.65
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
361.14
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.74
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
41424.71
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
10.43
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
98.61
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.95
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-7.17
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
17.67
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.13
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.03
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
72412.24
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.25
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.6
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
0.47
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
15.72
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
618.68
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.45
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.62
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.44
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-CHEMBL2889
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2889
0 runs - estimation_procedure: 50 times Clustering
Define a new task