Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL2278 (TID: 13071), and it has 19 rows and 54 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.

56 features

pXC50 (target)numeric15 unique values
0 missing
molecule_id (row identifier)nominal19 unique values
0 missing
GATS4mnumeric11 unique values
0 missing
GATS5vnumeric12 unique values
0 missing
MATS3vnumeric11 unique values
0 missing
MATS5pnumeric11 unique values
0 missing
MATS4enumeric12 unique values
0 missing
ATSC2snumeric12 unique values
0 missing
ATSC3snumeric12 unique values
0 missing
GATS4enumeric10 unique values
0 missing
MATS4mnumeric12 unique values
0 missing
MATS6inumeric11 unique values
0 missing
MATS8pnumeric7 unique values
0 missing
MATS8vnumeric10 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric2 unique values
0 missing
Eig03_EA.dm.numeric4 unique values
0 missing
GATS3enumeric11 unique values
0 missing
GATS3snumeric12 unique values
0 missing
GATS4pnumeric11 unique values
0 missing
GATS4vnumeric11 unique values
0 missing
GATS6vnumeric12 unique values
0 missing
MATS3enumeric11 unique values
0 missing
MATS3mnumeric11 unique values
0 missing
MATS4snumeric12 unique values
0 missing
MATS5vnumeric12 unique values
0 missing
MATS6mnumeric11 unique values
0 missing
MATS6pnumeric12 unique values
0 missing
MATS6vnumeric8 unique values
0 missing
nCrsnumeric3 unique values
0 missing
NdsCHnumeric3 unique values
0 missing
nR.Csnumeric3 unique values
0 missing
nR.Ctnumeric2 unique values
0 missing
P_VSA_MR_7numeric3 unique values
0 missing
SdsCHnumeric9 unique values
0 missing
SdssCnumeric10 unique values
0 missing
SpMAD_AEA.dm.numeric12 unique values
0 missing
AACnumeric11 unique values
0 missing
AECCnumeric11 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMRnumeric11 unique values
0 missing
AMWnumeric11 unique values
0 missing
ARRnumeric2 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS1pnumeric11 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric11 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
Show all 56 features

62 properties

NumberOfInstances
19
Number of instances (rows) of the dataset.
NumberOfFeatures
56
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
55
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.12
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
0.83
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
6.89
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.74
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
-0.13
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
-0.24
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
2.95
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.07
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.01
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.
MeanStdDevOfNumericAtts
2.49
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.16
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.11
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.44
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
14.61
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.05
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
119.98
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
1.13
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
98.21
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.17
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.57
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.79
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.73
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
1.09
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
47.63
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.76
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.7
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2278
0 runs - estimation_procedure: 50 times Clustering
Define a new task