Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855

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: CHEMBL3855 (TID: 10149), and it has 64 rows and 174 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.

176 features

pXC50 (target)numeric50 unique values
0 missing
molecule_id (row identifier)nominal64 unique values
0 missing
Eig06_EA.ed.numeric45 unique values
0 missing
SM15_AEA.dm.numeric45 unique values
0 missing
SssOnumeric59 unique values
0 missing
Eig04_EA.bo.numeric47 unique values
0 missing
SM14_AEA.ri.numeric47 unique values
0 missing
Eig06_EA.bo.numeric38 unique values
0 missing
Eig04_AEA.bo.numeric47 unique values
0 missing
Eig04_AEA.ri.numeric62 unique values
0 missing
Eig04_EA.ri.numeric62 unique values
0 missing
SpMaxA_AEA.ed.numeric38 unique values
0 missing
Chi0_EA.dm.numeric55 unique values
0 missing
Eig06_EAnumeric41 unique values
0 missing
Eig10_AEA.dm.numeric54 unique values
0 missing
Eig14_AEA.ri.numeric51 unique values
0 missing
Eig14_EAnumeric37 unique values
0 missing
Eig14_EA.ri.numeric54 unique values
0 missing
RDCHInumeric46 unique values
0 missing
SM08_AEA.dm.numeric37 unique values
0 missing
SM14_AEA.bo.numeric41 unique values
0 missing
X1Madnumeric58 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
CATS2D_03_ALnumeric12 unique values
0 missing
Eig06_EA.ri.numeric47 unique values
0 missing
Eig07_AEA.bo.numeric42 unique values
0 missing
Eig07_EA.bo.numeric48 unique values
0 missing
Eig14_AEA.bo.numeric37 unique values
0 missing
GMTInumeric46 unique values
0 missing
P_VSA_LogP_5numeric46 unique values
0 missing
SMTInumeric47 unique values
0 missing
SpMaxA_EAnumeric32 unique values
0 missing
SpMaxA_EA.bo.numeric37 unique values
0 missing
SpMaxA_EA.ed.numeric40 unique values
0 missing
NssOnumeric4 unique values
0 missing
O.060numeric4 unique values
0 missing
ATS1snumeric58 unique values
0 missing
Chi1_EA.ed.numeric47 unique values
0 missing
CSInumeric44 unique values
0 missing
ECCnumeric40 unique values
0 missing
Eig07_AEA.ri.numeric51 unique values
0 missing
Eig07_EAnumeric39 unique values
0 missing
SM15_AEA.bo.numeric39 unique values
0 missing
P_VSA_i_2numeric57 unique values
0 missing
AACnumeric52 unique values
0 missing
AECCnumeric45 unique values
0 missing
ALOGPnumeric57 unique values
0 missing
ALOGP2numeric57 unique values
0 missing
AMRnumeric57 unique values
0 missing
AMWnumeric57 unique values
0 missing
ARRnumeric21 unique values
0 missing
ATS1enumeric55 unique values
0 missing
ATS1inumeric54 unique values
0 missing
ATS1mnumeric55 unique values
0 missing
ATS1pnumeric56 unique values
0 missing
ATS1vnumeric55 unique values
0 missing
ATS2enumeric57 unique values
0 missing
ATS2inumeric56 unique values
0 missing
ATS2mnumeric54 unique values
0 missing
ATS2pnumeric55 unique values
0 missing
ATS2snumeric59 unique values
0 missing
ATS2vnumeric57 unique values
0 missing
ATS3enumeric56 unique values
0 missing
ATS3inumeric57 unique values
0 missing
ATS3mnumeric57 unique values
0 missing
ATS3pnumeric57 unique values
0 missing
ATS3snumeric62 unique values
0 missing
ATS3vnumeric59 unique values
0 missing
ATS4enumeric58 unique values
0 missing
ATS4inumeric59 unique values
0 missing
ATS4mnumeric62 unique values
0 missing
ATS4pnumeric62 unique values
0 missing
ATS4snumeric63 unique values
0 missing
ATS4vnumeric60 unique values
0 missing
ATS5enumeric63 unique values
0 missing
ATS5inumeric63 unique values
0 missing
ATS5mnumeric61 unique values
0 missing
ATS5pnumeric61 unique values
0 missing
ATS5snumeric63 unique values
0 missing
ATS5vnumeric63 unique values
0 missing
ATS6enumeric63 unique values
0 missing
ATS6inumeric62 unique values
0 missing
ATS6mnumeric64 unique values
0 missing
ATS6pnumeric63 unique values
0 missing
ATS6snumeric64 unique values
0 missing
ATS6vnumeric63 unique values
0 missing
ATS7enumeric62 unique values
0 missing
ATS7inumeric62 unique values
0 missing
ATS7mnumeric62 unique values
0 missing
ATS7pnumeric63 unique values
0 missing
ATS7snumeric63 unique values
0 missing
ATS7vnumeric59 unique values
0 missing
ATS8enumeric61 unique values
0 missing
ATS8inumeric61 unique values
0 missing
ATS8mnumeric60 unique values
0 missing
ATS8pnumeric61 unique values
0 missing
ATS8snumeric60 unique values
0 missing
ATS8vnumeric62 unique values
0 missing
ATSC1enumeric52 unique values
0 missing
ATSC1inumeric53 unique values
0 missing
ATSC1mnumeric57 unique values
0 missing
ATSC1pnumeric57 unique values
0 missing
ATSC1snumeric60 unique values
0 missing
ATSC1vnumeric56 unique values
0 missing
ATSC2enumeric56 unique values
0 missing
ATSC2inumeric57 unique values
0 missing
ATSC2mnumeric57 unique values
0 missing
ATSC2pnumeric57 unique values
0 missing
ATSC2snumeric63 unique values
0 missing
ATSC2vnumeric56 unique values
0 missing
ATSC3enumeric57 unique values
0 missing
ATSC3inumeric57 unique values
0 missing
ATSC3mnumeric60 unique values
0 missing
ATSC3pnumeric60 unique values
0 missing
ATSC3snumeric64 unique values
0 missing
ATSC3vnumeric59 unique values
0 missing
ATSC4enumeric62 unique values
0 missing
ATSC4inumeric63 unique values
0 missing
ATSC4mnumeric64 unique values
0 missing
ATSC4pnumeric64 unique values
0 missing
ATSC4snumeric64 unique values
0 missing
ATSC4vnumeric63 unique values
0 missing
ATSC5enumeric62 unique values
0 missing
ATSC5inumeric63 unique values
0 missing
ATSC5mnumeric64 unique values
0 missing
ATSC5pnumeric64 unique values
0 missing
ATSC5snumeric64 unique values
0 missing
ATSC5vnumeric64 unique values
0 missing
ATSC6enumeric61 unique values
0 missing
ATSC6inumeric61 unique values
0 missing
ATSC6mnumeric64 unique values
0 missing
ATSC6pnumeric63 unique values
0 missing
ATSC6snumeric64 unique values
0 missing
ATSC6vnumeric64 unique values
0 missing
ATSC7enumeric62 unique values
0 missing
ATSC7inumeric58 unique values
0 missing
ATSC7mnumeric64 unique values
0 missing
ATSC7pnumeric62 unique values
0 missing
ATSC7snumeric64 unique values
0 missing
ATSC7vnumeric64 unique values
0 missing
ATSC8enumeric62 unique values
0 missing
ATSC8inumeric62 unique values
0 missing
ATSC8mnumeric64 unique values
0 missing
ATSC8pnumeric64 unique values
0 missing
ATSC8snumeric64 unique values
0 missing
ATSC8vnumeric63 unique values
0 missing
BACnumeric24 unique values
0 missing
BBInumeric19 unique values
0 missing
BIC0numeric49 unique values
0 missing
BIC1numeric46 unique values
0 missing
BIC2numeric39 unique values
0 missing
BIC3numeric35 unique values
0 missing
BIC4numeric35 unique values
0 missing
BIC5numeric35 unique values
0 missing
BIDnumeric27 unique values
0 missing
BLInumeric55 unique values
0 missing
BLTA96numeric48 unique values
0 missing
BLTD48numeric48 unique values
0 missing
BLTF96numeric48 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric26 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric5 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.014numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
64
Number of instances (rows) of the dataset.
NumberOfFeatures
176
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
175
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
2.75
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.36
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
0.64
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.3
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
28.18
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
0.48
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.67
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
64
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.77
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
4191.73
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
0.32
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
99.43
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.26
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.81
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.57
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
8
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.87
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
2078.29
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.82
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.39
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
0.87
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
0.59
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
59.01
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.17
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.08
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3855
0 runs - estimation_procedure: 50 times Clustering
Define a new task