Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691

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: CHEMBL3691 (TID: 100594), and it has 164 rows and 65 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.

67 features

pXC50 (target)numeric146 unique values
0 missing
molecule_id (row identifier)nominal164 unique values
0 missing
ATS5mnumeric129 unique values
0 missing
GGI9numeric87 unique values
0 missing
X0solnumeric92 unique values
0 missing
AMRnumeric123 unique values
0 missing
ATS7mnumeric133 unique values
0 missing
Eig02_EA.ed.numeric70 unique values
0 missing
SM11_AEA.dm.numeric70 unique values
0 missing
Eig10_EA.bo.numeric94 unique values
0 missing
Eig13_AEA.dm.numeric89 unique values
0 missing
SpMin1_Bh.p.numeric64 unique values
0 missing
Eig02_AEA.ed.numeric60 unique values
0 missing
Eig10_AEA.bo.numeric92 unique values
0 missing
TIC1numeric117 unique values
0 missing
SdOnumeric137 unique values
0 missing
Eig12_AEA.dm.numeric106 unique values
0 missing
X3solnumeric113 unique values
0 missing
GGI6numeric82 unique values
0 missing
ATS6mnumeric134 unique values
0 missing
Eig11_AEA.dm.numeric92 unique values
0 missing
MWnumeric121 unique values
0 missing
MWC03numeric81 unique values
0 missing
ZM2numeric81 unique values
0 missing
Eig10_EA.ed.numeric95 unique values
0 missing
SM05_AEA.ri.numeric95 unique values
0 missing
ATS8mnumeric137 unique values
0 missing
ZM1Madnumeric118 unique values
0 missing
X4numeric105 unique values
0 missing
P_VSA_m_2numeric94 unique values
0 missing
Eig03_EA.bo.numeric73 unique values
0 missing
Eig04_AEA.dm.numeric76 unique values
0 missing
Eig05_AEA.bo.numeric99 unique values
0 missing
Eig05_EA.bo.numeric93 unique values
0 missing
Eig06_AEA.bo.numeric99 unique values
0 missing
Eig06_AEA.ed.numeric88 unique values
0 missing
Eig06_EA.bo.numeric97 unique values
0 missing
Eig07_EA.bo.numeric98 unique values
0 missing
Eta_betaPnumeric48 unique values
0 missing
Eta_Fnumeric141 unique values
0 missing
Eta_FLnumeric114 unique values
0 missing
GGI3numeric66 unique values
0 missing
MWC07numeric105 unique values
0 missing
nABnumeric15 unique values
0 missing
nBMnumeric33 unique values
0 missing
nCarnumeric19 unique values
0 missing
nCsp2numeric27 unique values
0 missing
nR06numeric8 unique values
0 missing
piPC02numeric79 unique values
0 missing
piPC03numeric94 unique values
0 missing
piPC04numeric101 unique values
0 missing
piPC07numeric110 unique values
0 missing
P_VSA_MR_6numeric81 unique values
0 missing
PW5numeric39 unique values
0 missing
Qindexnumeric39 unique values
0 missing
Rperimnumeric20 unique values
0 missing
SM02_EA.bo.numeric79 unique values
0 missing
SM04_EA.bo.numeric99 unique values
0 missing
SM06_EA.bo.numeric111 unique values
0 missing
SM13_AEA.ri.numeric73 unique values
0 missing
SM15_AEA.ri.numeric93 unique values
0 missing
SpMin2_Bh.e.numeric70 unique values
0 missing
SpMin2_Bh.i.numeric74 unique values
0 missing
SRW10numeric101 unique values
0 missing
TRSnumeric17 unique values
0 missing
Ucnumeric33 unique values
0 missing
Uinumeric32 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
164
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
2.32
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
0.01
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
548.35
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
16.19
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
98.51
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
-0.71
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.75
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.61
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
11.13
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
167.37
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.62
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
2.91
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
-0.26
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
32.75
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.03
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.28
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.62
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
0.41
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.42
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
0.42
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.05
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
13.03
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
0.45
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.91
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.3
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-CHEMBL3691
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3691
0 runs - estimation_procedure: 50 times Clustering
Define a new task