Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160

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: CHEMBL5160 (TID: 101095), and it has 175 rows and 63 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.

65 features

pXC50 (target)numeric139 unique values
0 missing
molecule_id (row identifier)nominal175 unique values
0 missing
ATS5mnumeric155 unique values
0 missing
ATS6mnumeric154 unique values
0 missing
SpMax3_Bh.m.numeric124 unique values
0 missing
D.Dtr05numeric48 unique values
0 missing
Eig05_AEA.dm.numeric131 unique values
0 missing
Eig03_EA.dm.numeric26 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
X3vnumeric163 unique values
0 missing
ATS7mnumeric154 unique values
0 missing
GGI4numeric87 unique values
0 missing
X4vnumeric163 unique values
0 missing
SM06_EA.ed.numeric112 unique values
0 missing
SM07_EA.ed.numeric108 unique values
0 missing
SM11_AEA.ed.numeric108 unique values
0 missing
SM11_EAnumeric102 unique values
0 missing
SM12_AEA.ed.numeric110 unique values
0 missing
SM12_EAnumeric109 unique values
0 missing
SM13_AEA.ed.numeric108 unique values
0 missing
SM13_EAnumeric107 unique values
0 missing
SM14_AEA.ed.numeric109 unique values
0 missing
SM14_EAnumeric109 unique values
0 missing
SM15_EAnumeric108 unique values
0 missing
SpDiam_AEA.ed.numeric90 unique values
0 missing
ATS4mnumeric149 unique values
0 missing
Eig05_EA.ed.numeric107 unique values
0 missing
SM14_AEA.dm.numeric107 unique values
0 missing
SM04_EA.ed.numeric112 unique values
0 missing
SM07_AEA.ed.numeric111 unique values
0 missing
SM03_EA.ed.numeric84 unique values
0 missing
SM06_AEA.ed.numeric111 unique values
0 missing
SM07_EAnumeric101 unique values
0 missing
SM08_EAnumeric110 unique values
0 missing
Eig05_AEA.ed.numeric103 unique values
0 missing
SM05_EA.ed.numeric107 unique values
0 missing
SM08_AEA.ed.numeric112 unique values
0 missing
SM08_EA.ed.numeric108 unique values
0 missing
SM09_AEA.ed.numeric112 unique values
0 missing
SM09_EAnumeric108 unique values
0 missing
SM10_AEA.ed.numeric111 unique values
0 missing
SM10_EAnumeric113 unique values
0 missing
SM15_AEA.ed.numeric108 unique values
0 missing
X5vnumeric163 unique values
0 missing
SM06_EAnumeric105 unique values
0 missing
GATS6pnumeric146 unique values
0 missing
MATS1enumeric90 unique values
0 missing
N.075numeric4 unique values
0 missing
NaaNnumeric4 unique values
0 missing
SaaNnumeric31 unique values
0 missing
SpMin2_Bh.e.numeric83 unique values
0 missing
SM09_EA.ed.numeric107 unique values
0 missing
nSnumeric2 unique values
0 missing
SM05_EAnumeric59 unique values
0 missing
GGI5numeric87 unique values
0 missing
SpDiam_AEA.bo.numeric101 unique values
0 missing
SM05_AEA.ed.numeric111 unique values
0 missing
SpMax2_Bh.p.numeric97 unique values
0 missing
P_VSA_MR_7numeric17 unique values
0 missing
NaasNnumeric2 unique values
0 missing
SaasNnumeric19 unique values
0 missing
X5solnumeric122 unique values
0 missing
P_VSA_i_1numeric6 unique values
0 missing
P_VSA_MR_8numeric7 unique values
0 missing
MATS3mnumeric126 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
175
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
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
0.37
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
15.15
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
-1.91
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.84
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.27
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
-2.64
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.29
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.81
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
102.91
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.07
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
28.76
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
21.02
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
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
15.02
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.69
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
8.85
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.2
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
30.63
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.82
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.18
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
2.53
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
20.49
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
9.18
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-3.38
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.3
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.47
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-CHEMBL5160
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5160
0 runs - estimation_procedure: 50 times Clustering
Define a new task