Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1805 (TID: 279), and it has 126 rows and 62 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.

64 features

pXC50 (target)numeric86 unique values
0 missing
molecule_id (row identifier)nominal126 unique values
0 missing
ATSC7pnumeric122 unique values
0 missing
ATSC6pnumeric121 unique values
0 missing
ATSC8mnumeric121 unique values
0 missing
ATSC7mnumeric121 unique values
0 missing
ATSC8pnumeric119 unique values
0 missing
ATS7enumeric109 unique values
0 missing
ATS7inumeric115 unique values
0 missing
ATSC5mnumeric122 unique values
0 missing
ATS6pnumeric110 unique values
0 missing
C.006numeric8 unique values
0 missing
SAtotnumeric104 unique values
0 missing
ATSC6mnumeric121 unique values
0 missing
ATSC5pnumeric121 unique values
0 missing
SpMin3_Bh.s.numeric84 unique values
0 missing
ATS7pnumeric116 unique values
0 missing
X2vnumeric120 unique values
0 missing
ATSC4pnumeric120 unique values
0 missing
X5vnumeric118 unique values
0 missing
ATS8pnumeric113 unique values
0 missing
PHInumeric90 unique values
0 missing
Eta_Cnumeric121 unique values
0 missing
ATSC7vnumeric121 unique values
0 missing
ATSC6vnumeric119 unique values
0 missing
X1vnumeric115 unique values
0 missing
ATSC4mnumeric122 unique values
0 missing
X3vnumeric120 unique values
0 missing
X4vnumeric120 unique values
0 missing
ATSC8vnumeric121 unique values
0 missing
ATS5snumeric113 unique values
0 missing
CATS2D_03_DLnumeric9 unique values
0 missing
ATS8enumeric113 unique values
0 missing
MAXDPnumeric113 unique values
0 missing
ATS1mnumeric95 unique values
0 missing
ZM2Madnumeric114 unique values
0 missing
ATS5pnumeric114 unique values
0 missing
RCInumeric16 unique values
0 missing
RFDnumeric16 unique values
0 missing
SpMax4_Bh.p.numeric93 unique values
0 missing
SRW07numeric12 unique values
0 missing
SRW09numeric23 unique values
0 missing
X0vnumeric99 unique values
0 missing
ATS8snumeric111 unique values
0 missing
ATS4enumeric105 unique values
0 missing
ATSC4vnumeric120 unique values
0 missing
P_VSA_i_3numeric68 unique values
0 missing
ATS6vnumeric112 unique values
0 missing
ZM1Madnumeric103 unique values
0 missing
ATSC3pnumeric117 unique values
0 missing
ATS4pnumeric109 unique values
0 missing
ATSC1pnumeric98 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
ATSC3mnumeric118 unique values
0 missing
ATSC7inumeric113 unique values
0 missing
ATS8inumeric115 unique values
0 missing
nR09numeric3 unique values
0 missing
ATS7vnumeric113 unique values
0 missing
ATS6enumeric110 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
P_VSA_p_1numeric36 unique values
0 missing
TIEnumeric122 unique values
0 missing
BIC2numeric75 unique values
0 missing
ATS5mnumeric114 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
126
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
12.2
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.1
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
2.77
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
461.33
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.
Quartile3MeansOfNumericAtts
12.27
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.
PercentageOfNumericFeatures
98.44
Percentage of numeric 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
-2.73
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
1.04
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.65
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
3.88
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
82.48
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.58
First quartile of kurtosis 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.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.77
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
2.52
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
30.47
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.44
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.01
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.32
First quartile of standard deviation of attributes of the numeric type.
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
0.51
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.66
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
0.15
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.34
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
7.18
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
0.57
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
1.26
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.07
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1805
0 runs - estimation_procedure: 50 times Clustering
Define a new task