Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798

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: CHEMBL3798 (TID: 19904), and it has 584 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)numeric435 unique values
0 missing
molecule_id (row identifier)nominal584 unique values
0 missing
SsOHnumeric148 unique values
0 missing
nROHnumeric8 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
IC3numeric365 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
nOHsnumeric5 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
C.025numeric8 unique values
0 missing
MATS1pnumeric174 unique values
0 missing
nR10numeric3 unique values
0 missing
C.041numeric4 unique values
0 missing
CATS2D_04_AAnumeric8 unique values
0 missing
CATS2D_08_NLnumeric3 unique values
0 missing
GATS1enumeric226 unique values
0 missing
MATS1mnumeric112 unique values
0 missing
CATS2D_01_ANnumeric4 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
SpMax2_Bh.v.numeric150 unique values
0 missing
nRCOOHnumeric4 unique values
0 missing
PW4numeric69 unique values
0 missing
X5Anumeric26 unique values
0 missing
SpDiam_AEA.bo.numeric136 unique values
0 missing
MATS1vnumeric97 unique values
0 missing
MATS5mnumeric250 unique values
0 missing
O.057numeric5 unique values
0 missing
CATS2D_06_ANnumeric3 unique values
0 missing
SpMAD_EAnumeric114 unique values
0 missing
SM08_EA.dm.numeric201 unique values
0 missing
P_VSA_LogP_6numeric81 unique values
0 missing
X3Anumeric46 unique values
0 missing
SM10_EA.bo.numeric370 unique values
0 missing
SpMAD_EA.ed.numeric335 unique values
0 missing
nCIRnumeric15 unique values
0 missing
PDInumeric149 unique values
0 missing
nPyrazolesnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
SaaNHnumeric85 unique values
0 missing
piPC06numeric351 unique values
0 missing
SpDiam_EA.dm.numeric68 unique values
0 missing
MATS2pnumeric235 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
Eig01_EA.bo.numeric141 unique values
0 missing
SM11_AEA.ri.numeric141 unique values
0 missing
SpDiam_EA.bo.numeric141 unique values
0 missing
SpMax_EA.bo.numeric141 unique values
0 missing
CATS2D_09_ANnumeric3 unique values
0 missing
nR09numeric5 unique values
0 missing
Eig01_EA.dm.numeric45 unique values
0 missing
SpMax_EA.dm.numeric45 unique values
0 missing
DLS_03numeric6 unique values
0 missing
SpMax2_Bh.i.numeric138 unique values
0 missing
SssOnumeric130 unique values
0 missing
MATS6pnumeric234 unique values
0 missing
MATS1enumeric158 unique values
0 missing
BLTF96numeric277 unique values
0 missing
nCbHnumeric16 unique values
0 missing
SpMAD_AEA.bo.numeric115 unique values
0 missing
Eig07_AEA.ri.numeric330 unique values
0 missing
CATS2D_07_DPnumeric9 unique values
0 missing
CATS2D_09_DDnumeric21 unique values
0 missing
SM09_EA.dm.numeric155 unique values
0 missing
ATSC7enumeric466 unique values
0 missing
Eta_betaS_Anumeric93 unique values
0 missing
nROCONnumeric2 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
584
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.
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
0.12
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.89
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
1.12
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.69
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.14
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
0.68
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
0.36
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
31.16
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.36
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
17.24
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
5.33
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
3.99
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.23
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
5.42
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.
Quartile3SkewnessOfNumericAtts
2.47
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
15.81
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.08
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.93
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
0.16
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
3.36
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
2.3
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.09
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.18
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
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-CHEMBL3798
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798
0 runs - estimation_procedure: 50 times Clustering
Define a new task