Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414

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: CHEMBL2414 (TID: 10579), and it has 388 rows and 67 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.

69 features

pXC50 (target)numeric198 unique values
0 missing
molecule_id (row identifier)nominal388 unique values
0 missing
piPC09numeric272 unique values
0 missing
piPC07numeric266 unique values
0 missing
piPC06numeric262 unique values
0 missing
piPC10numeric278 unique values
0 missing
piPC08numeric268 unique values
0 missing
piPC05numeric250 unique values
0 missing
SM09_EA.bo.numeric254 unique values
0 missing
SM10_EA.bo.numeric258 unique values
0 missing
SpMax1_Bh.i.numeric154 unique values
0 missing
Eig02_EA.bo.numeric158 unique values
0 missing
SM05_EA.bo.numeric227 unique values
0 missing
SM12_AEA.ri.numeric158 unique values
0 missing
Eig02_AEA.bo.numeric188 unique values
0 missing
SpMax3_Bh.m.numeric215 unique values
0 missing
SM04_EA.bo.numeric247 unique values
0 missing
CATS2D_04_AAnumeric7 unique values
0 missing
C.035numeric3 unique values
0 missing
Cl.090numeric2 unique values
0 missing
P_VSA_LogP_6numeric42 unique values
0 missing
nPyrazolesnumeric2 unique values
0 missing
SpMax1_Bh.m.numeric139 unique values
0 missing
piPC04numeric239 unique values
0 missing
MPC10numeric169 unique values
0 missing
PCDnumeric274 unique values
0 missing
SpMax2_Bh.v.numeric169 unique values
0 missing
CATS2D_02_DAnumeric7 unique values
0 missing
C.029numeric3 unique values
0 missing
GATS4mnumeric252 unique values
0 missing
MPC09numeric164 unique values
0 missing
piIDnumeric275 unique values
0 missing
nThiophenesnumeric2 unique values
0 missing
Eig05_AEA.bo.numeric216 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
Eig05_EA.bo.numeric197 unique values
0 missing
SM15_AEA.ri.numeric197 unique values
0 missing
GATS3inumeric253 unique values
0 missing
SM03_EA.bo.numeric85 unique values
0 missing
MATS2mnumeric193 unique values
0 missing
X5Anumeric27 unique values
0 missing
SpMax3_Bh.e.numeric177 unique values
0 missing
CATS2D_03_DLnumeric8 unique values
0 missing
IC1numeric291 unique values
0 missing
MATS2pnumeric204 unique values
0 missing
MATS3inumeric244 unique values
0 missing
SpMax2_Bh.e.numeric156 unique values
0 missing
nSnumeric4 unique values
0 missing
SM13_EA.bo.numeric249 unique values
0 missing
TPSA.Tot.numeric146 unique values
0 missing
SM07_EA.bo.numeric261 unique values
0 missing
MPC08numeric151 unique values
0 missing
SM08_AEA.bo.numeric259 unique values
0 missing
SM06_EA.bo.numeric267 unique values
0 missing
SM08_EA.bo.numeric260 unique values
0 missing
X4Anumeric36 unique values
0 missing
GATS4pnumeric257 unique values
0 missing
NaaSnumeric2 unique values
0 missing
MATS8enumeric263 unique values
0 missing
N.073numeric3 unique values
0 missing
SddssSnumeric96 unique values
0 missing
nABnumeric12 unique values
0 missing
SpMax1_Bh.e.numeric131 unique values
0 missing
SaaNnumeric201 unique values
0 missing
X3Anumeric41 unique values
0 missing
SpMax3_Bh.p.numeric190 unique values
0 missing
C.005numeric5 unique values
0 missing
GATS2pnumeric228 unique values
0 missing
Uinumeric24 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
388
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
13.87
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.75
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
33.13
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.14
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.67
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
0.62
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
7.31
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
5.73
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.79
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.15
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.19
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
0.83
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.18
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.19
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.84
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
1.26
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
-0.38
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.94
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.4
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
243.55
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.16
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
91.55
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
4.23
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.35
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.6
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
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-CHEMBL2414
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2414
0 runs - estimation_procedure: 50 times Clustering
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