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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL5604 (TID: 101030), and it has 103 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)numeric24 unique values
0 missing
N.073numeric4 unique values
0 missing
P_VSA_m_3numeric52 unique values
0 missing
CATS2D_03_AAnumeric6 unique values
0 missing
Rbridnumeric5 unique values
0 missing
NNRSnumeric12 unique values
0 missing
SpDiam_AEA.bo.numeric89 unique values
0 missing
JGI2numeric40 unique values
0 missing
RFDnumeric25 unique values
0 missing
RCInumeric25 unique values
0 missing
MAXDPnumeric102 unique values
0 missing
MAXDNnumeric102 unique values
0 missing
SM14_AEA.ri.numeric91 unique values
0 missing
Eig04_EA.bo.numeric91 unique values
0 missing
JGI7numeric14 unique values
0 missing
P_VSA_e_3numeric67 unique values
0 missing
Eig03_EA.ri.numeric84 unique values
0 missing
GATS3pnumeric86 unique values
0 missing
SAdonnumeric37 unique values
0 missing
P_VSA_MR_6numeric93 unique values
0 missing
CATS2D_04_AAnumeric7 unique values
0 missing
JGI4numeric27 unique values
0 missing
nABnumeric18 unique values
0 missing
MATS8pnumeric92 unique values
0 missing
SpMin2_Bh.e.numeric74 unique values
0 missing
H.050numeric7 unique values
0 missing
Hynumeric89 unique values
0 missing
nHDonnumeric7 unique values
0 missing
nSnumeric3 unique values
0 missing
Eig03_EA.dm.numeric18 unique values
0 missing
SpMax1_Bh.m.numeric73 unique values
0 missing
MATS4inumeric86 unique values
0 missing
P_VSA_LogP_6numeric52 unique values
0 missing
P_VSA_s_3numeric100 unique values
0 missing
P_VSA_MR_7numeric48 unique values
0 missing
C.044numeric2 unique values
0 missing
NaasCnumeric11 unique values
0 missing
SpMax1_Bh.s.numeric36 unique values
0 missing
MATS3vnumeric92 unique values
0 missing
SaaSnumeric30 unique values
0 missing
nThiazolesnumeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.028numeric4 unique values
0 missing
NaaSnumeric2 unique values
0 missing
P_VSA_LogP_4numeric75 unique values
0 missing
nPyrazinesnumeric2 unique values
0 missing
H.049numeric5 unique values
0 missing
NaaNnumeric6 unique values
0 missing
N.075numeric6 unique values
0 missing
SaaNnumeric89 unique values
0 missing
C.027numeric5 unique values
0 missing
molecule_id (row identifier)nominal103 unique values
0 missing
P_VSA_i_1numeric9 unique values
0 missing
GATS8mnumeric98 unique values
0 missing
GATS3vnumeric88 unique values
0 missing
ATSC5snumeric103 unique values
0 missing
MATS3pnumeric93 unique values
0 missing
Eta_alpha_Anumeric43 unique values
0 missing
SpMax2_Bh.i.numeric77 unique values
0 missing
S.107numeric3 unique values
0 missing
P_VSA_LogP_3numeric50 unique values
0 missing
SpMax2_Bh.v.numeric81 unique values
0 missing
GATS8pnumeric97 unique values
0 missing
SaasCnumeric103 unique values
0 missing
SpMax2_Bh.e.numeric73 unique values
0 missing
GATS5inumeric91 unique values
0 missing
CATS2D_04_DLnumeric10 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
103
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.
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
98.51
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.69
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.44
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
0.17
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.13
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-0.14
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.83
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
0.54
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.62
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
1.2
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
5.23
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
0.98
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.02
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.6
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
11.73
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.65
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
50.89
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
100.16
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
6.64
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
44.77
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
1.36
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
0.68
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
5.61
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.63
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.09
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
-1.23
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-CHEMBL5604
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5604
0 runs - estimation_procedure: 50 times Clustering
Define a new task