Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205

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: CHEMBL205 (TID: 15), and it has 3666 rows and 72 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.

74 features

pXC50 (target)numeric1255 unique values
0 missing
molecule_id (row identifier)nominal3666 unique values
0 missing
CATS2D_02_APnumeric8 unique values
0 missing
N.069numeric5 unique values
0 missing
CATS2D_00_DDnumeric5 unique values
0 missing
CATS2D_00_DPnumeric5 unique values
0 missing
CATS2D_00_PPnumeric5 unique values
0 missing
NsNH2numeric5 unique values
0 missing
S.107numeric5 unique values
0 missing
NaaSnumeric3 unique values
0 missing
Eig01_AEA.bo.numeric557 unique values
0 missing
SpMax_AEA.bo.numeric557 unique values
0 missing
CATS2D_03_APnumeric5 unique values
0 missing
S.110numeric5 unique values
0 missing
NddssSnumeric5 unique values
0 missing
nSnumeric8 unique values
0 missing
P_VSA_m_4numeric135 unique values
0 missing
SpMax1_Bh.m.numeric388 unique values
0 missing
nR05numeric5 unique values
0 missing
SRW05numeric7 unique values
0 missing
P_VSA_i_1numeric110 unique values
0 missing
SpDiam_AEA.dm.numeric721 unique values
0 missing
Eig01_AEA.dm.numeric585 unique values
0 missing
SpMax_AEA.dm.numeric585 unique values
0 missing
C.044numeric4 unique values
0 missing
Eig01_AEA.ed.numeric602 unique values
0 missing
SpMax_AEA.ed.numeric602 unique values
0 missing
SM06_EA.bo.numeric1326 unique values
0 missing
Eig01_EA.ed.numeric855 unique values
0 missing
SM10_AEA.dm.numeric855 unique values
0 missing
SpMax_EA.ed.numeric855 unique values
0 missing
Eig01_EAnumeric588 unique values
0 missing
SM09_AEA.bo.numeric588 unique values
0 missing
SpMax_EAnumeric588 unique values
0 missing
Eig01_EA.bo.numeric535 unique values
0 missing
SM11_AEA.ri.numeric535 unique values
0 missing
SpMax_EA.bo.numeric535 unique values
0 missing
nSO2Nnumeric5 unique values
0 missing
Eta_sh_xnumeric282 unique values
0 missing
SpDiam_EAnumeric635 unique values
0 missing
SpDiam_EA.bo.numeric596 unique values
0 missing
SpDiam_EA.ed.numeric1209 unique values
0 missing
CATS2D_03_PLnumeric11 unique values
0 missing
O.058numeric14 unique values
0 missing
SddssSnumeric1374 unique values
0 missing
NdOnumeric14 unique values
0 missing
nHMnumeric8 unique values
0 missing
SpMax2_Bh.m.numeric815 unique values
0 missing
ATSC1snumeric3167 unique values
0 missing
SpMax1_Bh.s.numeric193 unique values
0 missing
SM15_EA.bo.numeric1299 unique values
0 missing
SM14_EA.bo.numeric1317 unique values
0 missing
P_VSA_s_1numeric33 unique values
0 missing
SM10_EA.bo.numeric1357 unique values
0 missing
SM13_EA.bo.numeric1302 unique values
0 missing
SpMax1_Bh.p.numeric478 unique values
0 missing
P_VSA_LogP_3numeric493 unique values
0 missing
IVDEnumeric450 unique values
0 missing
SM12_EA.bo.numeric1352 unique values
0 missing
D.Dtr05numeric966 unique values
0 missing
SM11_EA.bo.numeric1331 unique values
0 missing
Eig01_AEA.ri.numeric644 unique values
0 missing
SpMax_AEA.ri.numeric644 unique values
0 missing
P_VSA_MR_7numeric303 unique values
0 missing
MAXDNnumeric1427 unique values
0 missing
SM03_EAnumeric48 unique values
0 missing
ATSC2snumeric3379 unique values
0 missing
nThiazolesnumeric3 unique values
0 missing
CATS2D_02_DAnumeric14 unique values
0 missing
Eig02_EA.bo.numeric1015 unique values
0 missing
SM12_AEA.ri.numeric1015 unique values
0 missing
SpDiam_AEA.bo.numeric812 unique values
0 missing
SM07_EA.bo.numeric1302 unique values
0 missing
SM13_EA.ed.numeric1509 unique values
0 missing
Show all 74 features

62 properties

NumberOfInstances
3666
Number of instances (rows) of the dataset.
NumberOfFeatures
74
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
73
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
5.27
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.06
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.53
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
107.62
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
3.26
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.75
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
1.53
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
19.13
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
10.31
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-2.69
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.48
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.18
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
14.15
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.02
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.63
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.58
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
5.6
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
0.42
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.5
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.69
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
85.02
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.44
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
115.97
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
26.95
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
98.65
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.56
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-7.86
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.35
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-CHEMBL205
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL205
0 runs - estimation_procedure: 50 times Clustering
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