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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095

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: CHEMBL2095 (TID: 10311), and it has 17 rows and 106 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.

108 features

pXC50 (target)numeric16 unique values
0 missing
molecule_id (row identifier)nominal17 unique values
0 missing
Eta_FL_Anumeric14 unique values
0 missing
GATS1vnumeric14 unique values
0 missing
GATS3vnumeric17 unique values
0 missing
MATS3pnumeric17 unique values
0 missing
Mvnumeric14 unique values
0 missing
SpMAD_EA.bo.numeric14 unique values
0 missing
X1Anumeric11 unique values
0 missing
SpMAD_AEA.ri.numeric13 unique values
0 missing
SpMAD_EAnumeric12 unique values
0 missing
MATS3snumeric13 unique values
0 missing
MATS3vnumeric16 unique values
0 missing
MATS6enumeric17 unique values
0 missing
GATS3pnumeric17 unique values
0 missing
GATS3inumeric15 unique values
0 missing
CATS2D_09_LLnumeric7 unique values
0 missing
GATS6vnumeric16 unique values
0 missing
MATS6vnumeric17 unique values
0 missing
Eta_betaP_Anumeric10 unique values
0 missing
Eta_L_Anumeric15 unique values
0 missing
GATS6mnumeric16 unique values
0 missing
GATS7mnumeric16 unique values
0 missing
MATS3inumeric15 unique values
0 missing
MATS3mnumeric16 unique values
0 missing
MATS7mnumeric17 unique values
0 missing
MATS8vnumeric17 unique values
0 missing
Mpnumeric11 unique values
0 missing
PCDnumeric13 unique values
0 missing
PCRnumeric13 unique values
0 missing
SsCH3numeric16 unique values
0 missing
MATS6pnumeric16 unique values
0 missing
GATS8pnumeric17 unique values
0 missing
ATSC3mnumeric17 unique values
0 missing
SpMin8_Bh.e.numeric15 unique values
0 missing
SpMin8_Bh.s.numeric10 unique values
0 missing
SpMin8_Bh.v.numeric9 unique values
0 missing
ATSC3vnumeric17 unique values
0 missing
SpMax6_Bh.p.numeric13 unique values
0 missing
SpMax6_Bh.v.numeric16 unique values
0 missing
SpMin8_Bh.i.numeric15 unique values
0 missing
Eta_C_Anumeric17 unique values
0 missing
GATS8enumeric17 unique values
0 missing
GATS8snumeric17 unique values
0 missing
AACnumeric13 unique values
0 missing
AECCnumeric13 unique values
0 missing
ALOGPnumeric14 unique values
0 missing
ALOGP2numeric14 unique values
0 missing
AMRnumeric14 unique values
0 missing
AMWnumeric14 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATS1enumeric14 unique values
0 missing
ATS1inumeric14 unique values
0 missing
ATS1mnumeric14 unique values
0 missing
ATS1pnumeric14 unique values
0 missing
ATS1snumeric15 unique values
0 missing
ATS1vnumeric14 unique values
0 missing
ATS2enumeric14 unique values
0 missing
ATS2inumeric14 unique values
0 missing
ATS2mnumeric14 unique values
0 missing
ATS2pnumeric14 unique values
0 missing
ATS2snumeric15 unique values
0 missing
ATS2vnumeric14 unique values
0 missing
ATS3enumeric16 unique values
0 missing
ATS3inumeric16 unique values
0 missing
ATS3mnumeric17 unique values
0 missing
ATS3pnumeric17 unique values
0 missing
ATS3snumeric17 unique values
0 missing
ATS3vnumeric17 unique values
0 missing
ATS4enumeric17 unique values
0 missing
ATS4inumeric17 unique values
0 missing
ATS4mnumeric15 unique values
0 missing
ATS4pnumeric16 unique values
0 missing
ATS4snumeric15 unique values
0 missing
ATS4vnumeric17 unique values
0 missing
ATS5enumeric17 unique values
0 missing
ATS5inumeric17 unique values
0 missing
ATS5mnumeric16 unique values
0 missing
ATS5pnumeric17 unique values
0 missing
ATS5snumeric16 unique values
0 missing
ATS5vnumeric17 unique values
0 missing
ATS6enumeric17 unique values
0 missing
ATS6inumeric17 unique values
0 missing
ATS6mnumeric17 unique values
0 missing
ATS6pnumeric17 unique values
0 missing
ATS6snumeric14 unique values
0 missing
ATS6vnumeric17 unique values
0 missing
ATS7enumeric17 unique values
0 missing
ATS7inumeric17 unique values
0 missing
ATS7mnumeric17 unique values
0 missing
ATS7pnumeric16 unique values
0 missing
ATS7snumeric16 unique values
0 missing
ATS7vnumeric17 unique values
0 missing
ATS8enumeric17 unique values
0 missing
ATS8inumeric17 unique values
0 missing
ATS8mnumeric16 unique values
0 missing
ATS8pnumeric17 unique values
0 missing
ATS8snumeric17 unique values
0 missing
ATS8vnumeric17 unique values
0 missing
ATSC1enumeric13 unique values
0 missing
ATSC1inumeric14 unique values
0 missing
ATSC1mnumeric14 unique values
0 missing
ATSC1pnumeric14 unique values
0 missing
ATSC1snumeric15 unique values
0 missing
ATSC1vnumeric14 unique values
0 missing
ATSC2enumeric13 unique values
0 missing
ATSC2inumeric14 unique values
0 missing
ATSC2mnumeric14 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
17
Number of instances (rows) of the dataset.
NumberOfFeatures
108
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
107
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
4.07
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
0.74
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
18.57
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.21
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.18
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
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
2.23
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
5.03
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.45
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.08
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.03
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
1.28
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
6.35
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.3
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.9
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
0.64
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
0.1
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.45
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
16.7
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.15
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
103.83
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
2.68
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
99.07
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.12
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.41
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.93
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-CHEMBL2095
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2095
0 runs - estimation_procedure: 50 times Clustering
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