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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567

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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: CHEMBL2567 (TID: 12504), and it has 212 rows and 54 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.

56 features

pXC50 (target)numeric196 unique values
0 missing
SM09_EA.dm.numeric21 unique values
0 missing
SM08_EA.dm.numeric24 unique values
0 missing
SM10_EA.dm.numeric23 unique values
0 missing
SM11_EA.dm.numeric20 unique values
0 missing
SM12_EA.dm.numeric21 unique values
0 missing
SM13_EA.dm.numeric19 unique values
0 missing
SM14_EA.dm.numeric17 unique values
0 missing
SM15_EA.dm.numeric17 unique values
0 missing
SpDiam_EA.dm.numeric14 unique values
0 missing
SpMax_EA.dm.numeric7 unique values
0 missing
C.001numeric9 unique values
0 missing
SssCH2numeric186 unique values
0 missing
JGI3numeric31 unique values
0 missing
SpMaxA_EA.dm.numeric47 unique values
0 missing
SsCH3numeric175 unique values
0 missing
SpMin2_Bh.i.numeric55 unique values
0 missing
SpDiam_AEA.bo.numeric56 unique values
0 missing
SpMin2_Bh.v.numeric67 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
SpMin2_Bh.e.numeric53 unique values
0 missing
Eta_sh_pnumeric94 unique values
0 missing
GATS7inumeric168 unique values
0 missing
GATS4inumeric155 unique values
0 missing
H.047numeric18 unique values
0 missing
P_VSA_MR_6numeric50 unique values
0 missing
C.005numeric5 unique values
0 missing
SsssNnumeric26 unique values
0 missing
JGI7numeric13 unique values
0 missing
LOCnumeric92 unique values
0 missing
nArCOORnumeric2 unique values
0 missing
nCconjnumeric2 unique values
0 missing
nRCOORnumeric2 unique values
0 missing
SpMax2_Bh.v.numeric123 unique values
0 missing
SpMax2_Bh.e.numeric116 unique values
0 missing
SpMax2_Bh.i.numeric105 unique values
0 missing
MATS1mnumeric45 unique values
0 missing
P_VSA_MR_5numeric47 unique values
0 missing
Eta_beta_Anumeric94 unique values
0 missing
GNarnumeric58 unique values
0 missing
ATSC4mnumeric190 unique values
0 missing
Eta_betaP_Anumeric60 unique values
0 missing
molecule_id (row identifier)nominal212 unique values
0 missing
GATS2enumeric107 unique values
0 missing
nCpnumeric9 unique values
0 missing
X0Anumeric46 unique values
0 missing
Eta_FL_Anumeric87 unique values
0 missing
GATS4mnumeric154 unique values
0 missing
MCDnumeric35 unique values
0 missing
Eig01_EA.dm.numeric7 unique values
0 missing
SM02_EA.dm.numeric31 unique values
0 missing
SM03_EA.dm.numeric20 unique values
0 missing
SM04_EA.dm.numeric31 unique values
0 missing
SM05_EA.dm.numeric23 unique values
0 missing
SM06_EA.dm.numeric30 unique values
0 missing
SM07_EA.dm.numeric22 unique values
0 missing
Show all 56 features

62 properties

NumberOfInstances
212
Number of instances (rows) of the dataset.
NumberOfFeatures
56
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
55
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.21
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.79
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-1.2
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.85
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.
Quartile1SkewnessOfNumericAtts
-0.23
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.08
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-0.48
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.76
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.19
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.54
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
0.07
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
6.32
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.47
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.6
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.49
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
6.41
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.26
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
4.87
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
84.02
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
2.4
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
37.04
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
-0.3
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.19
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
2.34
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.8
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.01
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.02
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2567
0 runs - estimation_procedure: 50 times Clustering
Define a new task