Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633

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: CHEMBL4633 (TID: 10553), and it has 378 rows and 66 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.

68 features

pXC50 (target)numeric253 unique values
0 missing
molecule_id (row identifier)nominal378 unique values
0 missing
Eig03_AEA.dm.numeric191 unique values
0 missing
P_VSA_LogP_7numeric52 unique values
0 missing
ATSC6vnumeric353 unique values
0 missing
ATSC7vnumeric351 unique values
0 missing
PCRnumeric204 unique values
0 missing
ATSC1mnumeric299 unique values
0 missing
ATSC3vnumeric341 unique values
0 missing
LOCnumeric180 unique values
0 missing
ATS6inumeric307 unique values
0 missing
ATSC5mnumeric356 unique values
0 missing
SAtotnumeric316 unique values
0 missing
ATS6pnumeric302 unique values
0 missing
ATS7pnumeric308 unique values
0 missing
MAXDPnumeric312 unique values
0 missing
ATSC8pnumeric348 unique values
0 missing
ATS1pnumeric253 unique values
0 missing
Eta_betaP_Anumeric153 unique values
0 missing
ATS5vnumeric297 unique values
0 missing
ATSC6inumeric330 unique values
0 missing
ATSC7pnumeric348 unique values
0 missing
Eig13_AEA.ri.numeric243 unique values
0 missing
Eig13_EA.ri.numeric248 unique values
0 missing
Eta_alphanumeric205 unique values
0 missing
X1Madnumeric324 unique values
0 missing
GGI5numeric182 unique values
0 missing
GGI8numeric184 unique values
0 missing
GGI9numeric183 unique values
0 missing
SM04_EA.ri.numeric287 unique values
0 missing
SM05_EA.ri.numeric267 unique values
0 missing
X4solnumeric259 unique values
0 missing
X5solnumeric262 unique values
0 missing
ATSC3mnumeric342 unique values
0 missing
SpMAD_EA.bo.numeric195 unique values
0 missing
nCrsnumeric8 unique values
0 missing
TIEnumeric356 unique values
0 missing
ATS5inumeric305 unique values
0 missing
Eig13_EA.ed.numeric202 unique values
0 missing
Eig15_AEA.dm.numeric225 unique values
0 missing
S1Knumeric261 unique values
0 missing
SM08_AEA.ri.numeric202 unique values
0 missing
SPInumeric266 unique values
0 missing
ATSC8enumeric316 unique values
0 missing
ATSC8snumeric350 unique values
0 missing
ATSC2inumeric283 unique values
0 missing
nCsnumeric11 unique values
0 missing
ATS4vnumeric298 unique values
0 missing
ATSC7inumeric331 unique values
0 missing
Eig14_EA.ri.numeric269 unique values
0 missing
Psi_i_1numeric328 unique values
0 missing
X1solnumeric226 unique values
0 missing
X3solnumeric253 unique values
0 missing
ATS2pnumeric266 unique values
0 missing
ATSC6pnumeric350 unique values
0 missing
SpMin6_Bh.s.numeric191 unique values
0 missing
ATS6vnumeric302 unique values
0 missing
Eta_beta_Anumeric196 unique values
0 missing
X4vnumeric330 unique values
0 missing
SM06_EA.ri.numeric298 unique values
0 missing
SM07_EA.ri.numeric286 unique values
0 missing
SM08_EA.ri.numeric299 unique values
0 missing
SM09_EA.ri.numeric286 unique values
0 missing
SM10_EA.ri.numeric300 unique values
0 missing
SM11_EA.ri.numeric296 unique values
0 missing
SM12_EA.ri.numeric302 unique values
0 missing
DBInumeric65 unique values
0 missing
ATS1enumeric241 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
378
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
98.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
15.18
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.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal 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
-1.37
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.6
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.34
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.11
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
0.7
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.66
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
182.43
Maximum 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.
Quartile1MeansOfNumericAtts
1.9
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
1.45
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.43
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
24.41
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.5
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.21
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
1.28
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.18
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
5.34
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.
MeanSkewnessOfNumericAtts
0.94
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
10.81
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
1.01
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.01
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.22
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
6.12
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.31
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
2.02
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
586.19
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4633
0 runs - estimation_procedure: 50 times Clustering
Define a new task