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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL3945 (TID: 17077), and it has 44 rows and 120 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.

122 features

pXC50 (target)numeric37 unique values
0 missing
molecule_id (row identifier)nominal44 unique values
0 missing
Eta_sh_ynumeric35 unique values
0 missing
ALOGPnumeric43 unique values
0 missing
ALOGP2numeric43 unique values
0 missing
BIC5numeric37 unique values
0 missing
GATS6enumeric37 unique values
0 missing
GATS6snumeric36 unique values
0 missing
SIC5numeric33 unique values
0 missing
CMC.80numeric2 unique values
0 missing
Infective.80numeric2 unique values
0 missing
ATS4enumeric42 unique values
0 missing
Eta_Lnumeric43 unique values
0 missing
C.numeric28 unique values
0 missing
Eta_FL_Anumeric35 unique values
0 missing
X0Avnumeric35 unique values
0 missing
X3Avnumeric27 unique values
0 missing
SpMax1_Bh.i.numeric22 unique values
0 missing
PW4numeric21 unique values
0 missing
ARRnumeric19 unique values
0 missing
BIC4numeric30 unique values
0 missing
BLInumeric39 unique values
0 missing
BLTA96numeric35 unique values
0 missing
BLTD48numeric34 unique values
0 missing
BLTF96numeric35 unique values
0 missing
CIC5numeric37 unique values
0 missing
Eta_beta_Anumeric33 unique values
0 missing
Eta_betaP_Anumeric24 unique values
0 missing
Eta_sh_pnumeric40 unique values
0 missing
GATS1vnumeric39 unique values
0 missing
GNarnumeric25 unique values
0 missing
HNarnumeric21 unique values
0 missing
IC3numeric35 unique values
0 missing
IC4numeric37 unique values
0 missing
IC5numeric37 unique values
0 missing
JGI3numeric24 unique values
0 missing
MLOGPnumeric36 unique values
0 missing
Mvnumeric36 unique values
0 missing
PW5numeric17 unique values
0 missing
SIC4numeric33 unique values
0 missing
SpDiam_EA.bo.numeric13 unique values
0 missing
X0Anumeric20 unique values
0 missing
X1Avnumeric33 unique values
0 missing
Eig15_EA.ed.numeric22 unique values
0 missing
N.075numeric2 unique values
0 missing
nCconjnumeric3 unique values
0 missing
SM10_AEA.ri.numeric22 unique values
0 missing
X4Avnumeric20 unique values
0 missing
AECCnumeric30 unique values
0 missing
AMRnumeric42 unique values
0 missing
ATS1enumeric39 unique values
0 missing
ATS1inumeric40 unique values
0 missing
ATS1pnumeric40 unique values
0 missing
ATS1snumeric43 unique values
0 missing
ATS1vnumeric40 unique values
0 missing
ATS2enumeric41 unique values
0 missing
ATS2mnumeric43 unique values
0 missing
ATS2pnumeric43 unique values
0 missing
ATS2vnumeric43 unique values
0 missing
ATS3enumeric43 unique values
0 missing
ATS3inumeric42 unique values
0 missing
ATS3mnumeric43 unique values
0 missing
ATS3pnumeric41 unique values
0 missing
ATS3vnumeric42 unique values
0 missing
ATS4mnumeric43 unique values
0 missing
ATS4pnumeric43 unique values
0 missing
ATS4snumeric43 unique values
0 missing
ATS4vnumeric43 unique values
0 missing
ATS5enumeric40 unique values
0 missing
ATS5inumeric41 unique values
0 missing
ATS5mnumeric41 unique values
0 missing
ATS5pnumeric41 unique values
0 missing
ATS5snumeric41 unique values
0 missing
ATS5vnumeric41 unique values
0 missing
ATS6enumeric39 unique values
0 missing
ATS6inumeric39 unique values
0 missing
ATS6pnumeric39 unique values
0 missing
ATS6vnumeric39 unique values
0 missing
ATS7enumeric35 unique values
0 missing
ATS7inumeric36 unique values
0 missing
ATS7mnumeric36 unique values
0 missing
ATS7pnumeric36 unique values
0 missing
ATS7vnumeric36 unique values
0 missing
ATS8enumeric36 unique values
0 missing
ATS8mnumeric34 unique values
0 missing
ATS8pnumeric37 unique values
0 missing
ATS8snumeric37 unique values
0 missing
ATS8vnumeric37 unique values
0 missing
ATSC3inumeric43 unique values
0 missing
ATSC3vnumeric43 unique values
0 missing
ATSC4inumeric41 unique values
0 missing
ATSC4mnumeric43 unique values
0 missing
ATSC4vnumeric43 unique values
0 missing
ATSC5inumeric43 unique values
0 missing
ATSC5mnumeric43 unique values
0 missing
ATSC5pnumeric43 unique values
0 missing
ATSC5vnumeric43 unique values
0 missing
ATSC6inumeric43 unique values
0 missing
ATSC6mnumeric43 unique values
0 missing
ATSC6pnumeric43 unique values
0 missing
ATSC6vnumeric43 unique values
0 missing
ATSC7inumeric36 unique values
0 missing
ATSC7mnumeric37 unique values
0 missing
ATSC7pnumeric37 unique values
0 missing
ATSC7vnumeric37 unique values
0 missing
ATSC8inumeric36 unique values
0 missing
ATSC8mnumeric37 unique values
0 missing
ATSC8pnumeric37 unique values
0 missing
ATSC8vnumeric37 unique values
0 missing
BBInumeric21 unique values
0 missing
BIDnumeric22 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CENTnumeric29 unique values
0 missing
Chi0_AEA.bo.numeric29 unique values
0 missing
Chi0_AEA.dm.numeric29 unique values
0 missing
Chi0_AEA.ed.numeric29 unique values
0 missing
Chi0_AEA.ri.numeric29 unique values
0 missing
Chi0_EAnumeric29 unique values
0 missing
Chi0_EA.bo.numeric31 unique values
0 missing
Chi0_EA.ed.numeric29 unique values
0 missing
Chi0_EA.ri.numeric42 unique values
0 missing
Chi1_AEA.bo.numeric29 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
44
Number of instances (rows) of the dataset.
NumberOfFeatures
122
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
121
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
99.18
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.82
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.13
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.82
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.
Quartile1SkewnessOfNumericAtts
-1.4
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.44
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.73
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.42
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
-1.01
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.89
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
1.45
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
5.79
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.15
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.08
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.46
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
10.37
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
2.77
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
8.99
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
604.23
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
2.97
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
471.92
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
1.11
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
-0.55
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
6.14
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.27
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.34
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.16
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3945
0 runs - estimation_procedure: 50 times Clustering
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