Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL4398 (TID: 11907), and it has 270 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)numeric192 unique values
0 missing
molecule_id (row identifier)nominal270 unique values
0 missing
CATS2D_03_DNnumeric12 unique values
0 missing
CATS2D_04_DDnumeric7 unique values
0 missing
SsOHnumeric245 unique values
0 missing
ATSC3snumeric257 unique values
0 missing
MATS6enumeric186 unique values
0 missing
GATS6enumeric197 unique values
0 missing
CATS2D_05_DNnumeric11 unique values
0 missing
ATSC4snumeric257 unique values
0 missing
Eta_C_Anumeric202 unique values
0 missing
MATS6snumeric189 unique values
0 missing
CATS2D_02_NNnumeric7 unique values
0 missing
MAXDNnumeric223 unique values
0 missing
GATS4enumeric199 unique values
0 missing
nOnumeric28 unique values
0 missing
X5Avnumeric39 unique values
0 missing
CATS2D_03_ANnumeric17 unique values
0 missing
Eta_sh_xnumeric141 unique values
0 missing
P_VSA_s_1numeric31 unique values
0 missing
MATS4enumeric200 unique values
0 missing
MCDnumeric97 unique values
0 missing
GATS2pnumeric179 unique values
0 missing
ATSC1snumeric235 unique values
0 missing
CATS2D_04_DAnumeric24 unique values
0 missing
O.056numeric12 unique values
0 missing
nPO4numeric8 unique values
0 missing
P.117numeric8 unique values
0 missing
D.Dtr05numeric150 unique values
0 missing
SpMax7_Bh.s.numeric80 unique values
0 missing
ATSC2enumeric221 unique values
0 missing
MATS2pnumeric162 unique values
0 missing
MATS3enumeric173 unique values
0 missing
CATS2D_04_NNnumeric6 unique values
0 missing
P_VSA_e_5numeric106 unique values
0 missing
P_VSA_m_3numeric121 unique values
0 missing
ATSC2snumeric245 unique values
0 missing
nROHnumeric12 unique values
0 missing
X2Avnumeric82 unique values
0 missing
MATS4snumeric204 unique values
0 missing
ATS4snumeric230 unique values
0 missing
ATSC5enumeric252 unique values
0 missing
O.059numeric12 unique values
0 missing
MATS1pnumeric167 unique values
0 missing
SpMax8_Bh.s.numeric87 unique values
0 missing
NssOnumeric12 unique values
0 missing
SssOnumeric224 unique values
0 missing
ATSC6snumeric257 unique values
0 missing
CATS2D_01_ANnumeric18 unique values
0 missing
CATS2D_07_DNnumeric9 unique values
0 missing
SpMax6_Bh.s.numeric49 unique values
0 missing
CATS2D_08_DDnumeric7 unique values
0 missing
BACnumeric82 unique values
0 missing
P_VSA_LogP_3numeric88 unique values
0 missing
Eig05_EAnumeric124 unique values
0 missing
SM13_AEA.bo.numeric124 unique values
0 missing
Eig05_AEA.ri.numeric149 unique values
0 missing
Eig05_EA.ed.numeric144 unique values
0 missing
SM14_AEA.dm.numeric144 unique values
0 missing
P_VSA_i_1numeric48 unique values
0 missing
DBInumeric65 unique values
0 missing
MATS5pnumeric147 unique values
0 missing
ATSC8snumeric256 unique values
0 missing
ATS6snumeric226 unique values
0 missing
Eig03_AEA.ri.numeric143 unique values
0 missing
Eig03_EAnumeric121 unique values
0 missing
SM11_AEA.bo.numeric121 unique values
0 missing
ATSC3mnumeric244 unique values
0 missing
Eig02_EA.ri.numeric114 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
270
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.09
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
0.54
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
48.25
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.47
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.16
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.07
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
-0.16
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.26
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.04
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.86
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.
MeanStdDevOfNumericAtts
22.24
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.04
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.83
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.2
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
10.69
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.28
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
406.36
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
0.39
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
12.96
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.4
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.
MaxSkewnessOfNumericAtts
2.1
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.44
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
191.6
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.46
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
5.75
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4398
0 runs - estimation_procedure: 50 times Clustering
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