Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490

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: CHEMBL3490 (TID: 100610), and it has 273 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)numeric43 unique values
0 missing
molecule_id (row identifier)nominal273 unique values
0 missing
C.043numeric4 unique values
0 missing
nTriazolesnumeric2 unique values
0 missing
NaasNnumeric3 unique values
0 missing
SaaNnumeric193 unique values
0 missing
N.075numeric5 unique values
0 missing
NaaNnumeric5 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
nCtnumeric6 unique values
0 missing
N.073numeric3 unique values
0 missing
nCrtnumeric6 unique values
0 missing
C.003numeric6 unique values
0 missing
SsssCHnumeric124 unique values
0 missing
N.072numeric5 unique values
0 missing
C.008numeric4 unique values
0 missing
DLS_01numeric3 unique values
0 missing
Eig03_EA.dm.numeric30 unique values
0 missing
CATS2D_02_AAnumeric7 unique values
0 missing
CATS2D_02_DAnumeric6 unique values
0 missing
nRCONHRnumeric3 unique values
0 missing
piPC10numeric181 unique values
0 missing
CATS2D_07_LLnumeric29 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
C.025numeric5 unique values
0 missing
Eig04_EA.dm.numeric16 unique values
0 missing
NssNHnumeric4 unique values
0 missing
piPC06numeric180 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_06numeric3 unique values
0 missing
nCIRnumeric13 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
piIDnumeric177 unique values
0 missing
C.011numeric3 unique values
0 missing
piPC03numeric141 unique values
0 missing
nR05numeric3 unique values
0 missing
D.Dtr08numeric102 unique values
0 missing
P_VSA_LogP_2numeric84 unique values
0 missing
MSDnumeric188 unique values
0 missing
ATSC3mnumeric249 unique values
0 missing
P_VSA_m_3numeric66 unique values
0 missing
nABnumeric11 unique values
0 missing
HVcpxnumeric176 unique values
0 missing
ICRnumeric149 unique values
0 missing
IDEnumeric170 unique values
0 missing
nHAccnumeric9 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
piPC04numeric162 unique values
0 missing
CATS2D_04_ALnumeric24 unique values
0 missing
nDBnumeric6 unique values
0 missing
NdOnumeric6 unique values
0 missing
O.058numeric6 unique values
0 missing
X4Avnumeric47 unique values
0 missing
GATS3mnumeric185 unique values
0 missing
RBNnumeric9 unique values
0 missing
UNIPnumeric101 unique values
0 missing
SpMax4_Bh.s.numeric146 unique values
0 missing
BLTA96numeric166 unique values
0 missing
BLTD48numeric162 unique values
0 missing
MLOGPnumeric196 unique values
0 missing
MLOGP2numeric199 unique values
0 missing
SRW05numeric9 unique values
0 missing
BLTF96numeric161 unique values
0 missing
CATS2D_06_LLnumeric23 unique values
0 missing
NaasCnumeric10 unique values
0 missing
H.numeric95 unique values
0 missing
ATSC3enumeric209 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
273
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.
PercentageOfNumericFeatures
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.03
Third quartile of means 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.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.68
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.8
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.24
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.9
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.82
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
159.63
Maximum 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.
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
-0.24
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.11
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
9.13
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.55
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.68
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
-0.5
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.25
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
1.54
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.
MeanSkewnessOfNumericAtts
0.34
Mean skewness among 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.
MeanStdDevOfNumericAtts
5.47
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.22
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.93
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
4.71
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.77
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
0.07
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
134.57
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3490
0 runs - estimation_procedure: 50 times Clustering
Define a new task