Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411

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: CHEMBL2411 (TID: 12020), and it has 118 rows and 63 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.

65 features

pXC50 (target)numeric82 unique values
0 missing
molecule_id (row identifier)nominal118 unique values
0 missing
GATS4enumeric107 unique values
0 missing
SIC5numeric64 unique values
0 missing
GATS4snumeric107 unique values
0 missing
BIC5numeric71 unique values
0 missing
CIC5numeric84 unique values
0 missing
BIC4numeric72 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
P_VSA_MR_7numeric13 unique values
0 missing
CATS2D_06_ALnumeric14 unique values
0 missing
MATS5vnumeric95 unique values
0 missing
SIC4numeric68 unique values
0 missing
nN.CO.2numeric2 unique values
0 missing
Eig03_AEA.ri.numeric76 unique values
0 missing
Eig03_EAnumeric63 unique values
0 missing
SM11_AEA.bo.numeric63 unique values
0 missing
GATS4mnumeric100 unique values
0 missing
GGI6numeric63 unique values
0 missing
D.Dtr08numeric11 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CIC4numeric87 unique values
0 missing
CATS2D_07_ALnumeric10 unique values
0 missing
D.Dtr05numeric55 unique values
0 missing
MATS5mnumeric94 unique values
0 missing
GATS5vnumeric86 unique values
0 missing
Eig02_EA.dm.numeric20 unique values
0 missing
N.068numeric3 unique values
0 missing
nRNR2numeric3 unique values
0 missing
SM02_EA.dm.numeric48 unique values
0 missing
piPC10numeric89 unique values
0 missing
Eig03_EA.ri.numeric75 unique values
0 missing
Eig03_AEA.bo.numeric62 unique values
0 missing
SpMaxA_EA.bo.numeric55 unique values
0 missing
MATS4enumeric93 unique values
0 missing
SRW09numeric20 unique values
0 missing
ATSC1pnumeric93 unique values
0 missing
N.067numeric2 unique values
0 missing
nRNHRnumeric2 unique values
0 missing
MATS7enumeric100 unique values
0 missing
N.numeric58 unique values
0 missing
GGI5numeric62 unique values
0 missing
SpMAD_EA.dm.numeric76 unique values
0 missing
Eig04_EA.bo.numeric61 unique values
0 missing
SM14_AEA.ri.numeric61 unique values
0 missing
D.Dtr10numeric55 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
MATS4mnumeric94 unique values
0 missing
ATS4snumeric107 unique values
0 missing
SRW07numeric14 unique values
0 missing
SpMin3_Bh.s.numeric74 unique values
0 missing
GATS6vnumeric99 unique values
0 missing
UNIPnumeric68 unique values
0 missing
GATS7vnumeric97 unique values
0 missing
ATSC2vnumeric107 unique values
0 missing
SssNHnumeric63 unique values
0 missing
nCONNnumeric2 unique values
0 missing
ATSC4snumeric113 unique values
0 missing
CATS2D_06_DLnumeric5 unique values
0 missing
nR08numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
MATS2vnumeric88 unique values
0 missing
piPC05numeric90 unique values
0 missing
ATSC1mnumeric93 unique values
0 missing
IC5numeric84 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
118
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
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
0.49
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
1.48
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
8.72
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.28
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.15
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
0.22
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.55
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.48
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.03
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
7.89
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
0.41
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.4
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.42
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
14.35
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
154.74
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
2.72
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
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.8
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.19
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.48
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
1.31
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
171.7
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.5
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.21
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-CHEMBL2411
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2411
0 runs - estimation_procedure: 50 times Clustering
Define a new task