Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1899 (TID: 144), and it has 477 rows and 67 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.

69 features

pXC50 (target)numeric315 unique values
0 missing
molecule_id (row identifier)nominal477 unique values
0 missing
DBInumeric56 unique values
0 missing
ATSC7enumeric323 unique values
0 missing
SaaNnumeric219 unique values
0 missing
MCDnumeric134 unique values
0 missing
Eig01_EA.dm.numeric68 unique values
0 missing
SpMax_EA.dm.numeric68 unique values
0 missing
P_VSA_LogP_6numeric62 unique values
0 missing
ATSC2snumeric435 unique values
0 missing
ATSC7snumeric446 unique values
0 missing
SM04_EA.dm.numeric159 unique values
0 missing
Eta_sh_xnumeric33 unique values
0 missing
N.075numeric4 unique values
0 missing
NaaNnumeric4 unique values
0 missing
CATS2D_01_APnumeric2 unique values
0 missing
nN.Nnumeric2 unique values
0 missing
nRSRnumeric2 unique values
0 missing
NssSnumeric2 unique values
0 missing
SssSnumeric50 unique values
0 missing
N.071numeric3 unique values
0 missing
nArNR2numeric3 unique values
0 missing
SsNH2numeric88 unique values
0 missing
P_VSA_e_3numeric87 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
nR09numeric7 unique values
0 missing
C.028numeric4 unique values
0 missing
SpDiam_EA.dm.numeric75 unique values
0 missing
SpMAD_EA.dm.numeric188 unique values
0 missing
P_VSA_e_5numeric54 unique values
0 missing
MATS7snumeric305 unique values
0 missing
P_VSA_m_3numeric68 unique values
0 missing
ATSC6snumeric448 unique values
0 missing
NaaaCnumeric5 unique values
0 missing
P_VSA_i_1numeric8 unique values
0 missing
Eta_sh_ynumeric183 unique values
0 missing
MATS7pnumeric284 unique values
0 missing
MATS7inumeric268 unique values
0 missing
Eig14_AEA.ri.numeric321 unique values
0 missing
RBFnumeric120 unique values
0 missing
SM07_EA.dm.numeric72 unique values
0 missing
N.numeric102 unique values
0 missing
SM06_EA.dm.numeric157 unique values
0 missing
SM08_EA.dm.numeric150 unique values
0 missing
Eig02_EA.ri.numeric273 unique values
0 missing
SM10_EA.dm.numeric137 unique values
0 missing
SM12_EA.dm.numeric122 unique values
0 missing
SdssCnumeric269 unique values
0 missing
X3Anumeric64 unique values
0 missing
Eig14_EA.ri.numeric333 unique values
0 missing
SdsNnumeric71 unique values
0 missing
GATS3mnumeric239 unique values
0 missing
nCIRnumeric21 unique values
0 missing
TIEnumeric448 unique values
0 missing
SM09_EA.dm.numeric71 unique values
0 missing
nCrqnumeric3 unique values
0 missing
SM13_EA.dm.numeric69 unique values
0 missing
SM15_EA.dm.numeric68 unique values
0 missing
GATS6pnumeric313 unique values
0 missing
SM11_EA.ri.numeric393 unique values
0 missing
SM12_EA.ri.numeric398 unique values
0 missing
SM13_EA.ri.numeric394 unique values
0 missing
SM14_EA.ri.numeric399 unique values
0 missing
SM15_EA.ri.numeric402 unique values
0 missing
GATS2mnumeric253 unique values
0 missing
Eig13_EA.ed.numeric279 unique values
0 missing
SM08_AEA.ri.numeric279 unique values
0 missing
SpMaxA_EA.dm.numeric85 unique values
0 missing
SM14_EA.dm.numeric116 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
477
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
29.2
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.09
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
3.64
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
46.64
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.
Quartile3MeansOfNumericAtts
6.22
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.
PercentageOfNumericFeatures
98.55
Percentage of numeric 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
-0.85
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
1.71
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
5.46
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
2.96
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
72.47
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.
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.
Quartile1MeansOfNumericAtts
0.25
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
2.9
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
6.79
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.51
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.07
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.3
First quartile of standard deviation of attributes of the numeric type.
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
0.14
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.51
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
1.27
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.23
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.42
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.
Quartile2StdDevOfNumericAtts
0.95
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.98
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1899
0 runs - estimation_procedure: 50 times Clustering
Define a new task