Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL288 (TID: 11359), and it has 537 rows and 68 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.

70 features

pXC50 (target)numeric355 unique values
0 missing
molecule_id (row identifier)nominal537 unique values
0 missing
nCsp2numeric27 unique values
0 missing
CATS2D_02_LLnumeric34 unique values
0 missing
MPC09numeric222 unique values
0 missing
Eig02_AEA.ed.numeric240 unique values
0 missing
CATS2D_03_LLnumeric31 unique values
0 missing
P_VSA_MR_6numeric341 unique values
0 missing
Eig02_AEA.ri.numeric283 unique values
0 missing
Eig02_EA.ed.numeric295 unique values
0 missing
SM11_AEA.dm.numeric295 unique values
0 missing
C.024numeric18 unique values
0 missing
MPC10numeric236 unique values
0 missing
MPC07numeric176 unique values
0 missing
N.074numeric4 unique values
0 missing
NdsNnumeric3 unique values
0 missing
piIDnumeric376 unique values
0 missing
CATS2D_01_LLnumeric26 unique values
0 missing
NaaCHnumeric19 unique values
0 missing
TPCnumeric301 unique values
0 missing
Wapnumeric364 unique values
0 missing
nPyridinesnumeric4 unique values
0 missing
GATS2inumeric289 unique values
0 missing
Eig09_EA.bo.numeric297 unique values
0 missing
nR10numeric5 unique values
0 missing
CATS2D_06_ALnumeric23 unique values
0 missing
SM11_EA.ri.numeric441 unique values
0 missing
SM05_EAnumeric112 unique values
0 missing
nCICnumeric9 unique values
0 missing
TRSnumeric28 unique values
0 missing
Eig11_AEA.dm.numeric315 unique values
0 missing
SpMaxA_EA.dm.numeric116 unique values
0 missing
Eig01_AEA.bo.numeric178 unique values
0 missing
SpMax_AEA.bo.numeric178 unique values
0 missing
SaaCHnumeric505 unique values
0 missing
N.068numeric3 unique values
0 missing
Eig10_EA.ed.numeric296 unique values
0 missing
SM05_AEA.ri.numeric296 unique values
0 missing
H.049numeric5 unique values
0 missing
MPC06numeric145 unique values
0 missing
GATS4mnumeric323 unique values
0 missing
nCIRnumeric14 unique values
0 missing
Eig03_EA.ed.numeric320 unique values
0 missing
SM12_AEA.dm.numeric320 unique values
0 missing
SpDiam_EA.bo.numeric181 unique values
0 missing
SM07_EAnumeric302 unique values
0 missing
SpMin1_Bh.p.numeric138 unique values
0 missing
SpMax7_Bh.v.numeric295 unique values
0 missing
CATS2D_08_LLnumeric28 unique values
0 missing
piPC06numeric363 unique values
0 missing
MAXDPnumeric487 unique values
0 missing
CATS2D_05_LLnumeric38 unique values
0 missing
piPC07numeric378 unique values
0 missing
SM03_EA.ed.numeric235 unique values
0 missing
piPC08numeric376 unique values
0 missing
SM08_EA.ri.numeric443 unique values
0 missing
Eig01_EA.bo.numeric180 unique values
0 missing
SM11_AEA.ri.numeric180 unique values
0 missing
SpMax_EA.bo.numeric180 unique values
0 missing
SM08_EAnumeric354 unique values
0 missing
piPC10numeric398 unique values
0 missing
IDDEnumeric247 unique values
0 missing
O.058numeric6 unique values
0 missing
Eta_Bnumeric225 unique values
0 missing
SpMaxA_AEA.dm.numeric123 unique values
0 missing
CATS2D_04_LLnumeric36 unique values
0 missing
SpMax3_Bh.i.numeric251 unique values
0 missing
SM09_EA.ri.numeric446 unique values
0 missing
Eig06_EA.bo.numeric279 unique values
0 missing
Eig11_AEA.ri.numeric347 unique values
0 missing
Show all 70 features

62 properties

NumberOfInstances
537
Number of instances (rows) of the dataset.
NumberOfFeatures
70
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
69
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
0.13
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.62
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
0.67
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.62
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
31649.41
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
0.19
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.14
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.63
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
242.77
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.07
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
198096.86
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
2.64
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
98.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.74
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.56
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
15.14
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.
Quartile3SkewnessOfNumericAtts
1.16
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
2183661.84
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.33
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.54
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
2.6
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
6.73
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
2878.06
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.41
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
0.4
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-CHEMBL288
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL288
0 runs - estimation_procedure: 50 times Clustering
Define a new task