Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401

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: CHEMBL2304401 (TID: 105564), and it has 68 rows and 57 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.

59 features

pXC50 (target)numeric28 unique values
0 missing
molecule_id (row identifier)nominal68 unique values
0 missing
P_VSA_MR_2numeric11 unique values
0 missing
ATSC3enumeric49 unique values
0 missing
GGI10numeric32 unique values
0 missing
Psi_i_snumeric44 unique values
0 missing
Eig04_AEA.dm.numeric43 unique values
0 missing
Eig03_AEA.dm.numeric40 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
SpMax6_Bh.s.numeric34 unique values
0 missing
C.040numeric3 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
NdssCnumeric3 unique values
0 missing
nROHnumeric3 unique values
0 missing
O.058numeric3 unique values
0 missing
P_VSA_e_5numeric7 unique values
0 missing
P_VSA_LogP_4numeric5 unique values
0 missing
P_VSA_m_3numeric9 unique values
0 missing
P_VSA_p_2numeric8 unique values
0 missing
P_VSA_s_6numeric10 unique values
0 missing
P_VSA_v_2numeric9 unique values
0 missing
SAaccnumeric9 unique values
0 missing
Eig04_EAnumeric54 unique values
0 missing
SM12_AEA.bo.numeric54 unique values
0 missing
SdOnumeric67 unique values
0 missing
SdssCnumeric64 unique values
0 missing
ATSC4snumeric67 unique values
0 missing
ATSC3snumeric67 unique values
0 missing
NsOHnumeric3 unique values
0 missing
O.057numeric3 unique values
0 missing
SAdonnumeric4 unique values
0 missing
SpMax7_Bh.s.numeric38 unique values
0 missing
DELSnumeric67 unique values
0 missing
Eig03_EA.dm.numeric7 unique values
0 missing
NdOnumeric4 unique values
0 missing
nHAccnumeric4 unique values
0 missing
nHetnumeric5 unique values
0 missing
nOnumeric5 unique values
0 missing
SpMax5_Bh.s.numeric34 unique values
0 missing
TPSA.NO.numeric8 unique values
0 missing
TPSA.Tot.numeric8 unique values
0 missing
GGI9numeric37 unique values
0 missing
ATSC2enumeric44 unique values
0 missing
ATS2snumeric52 unique values
0 missing
IC5numeric53 unique values
0 missing
ZM1MulPernumeric65 unique values
0 missing
Eig04_AEA.ri.numeric53 unique values
0 missing
ZM1Vnumeric38 unique values
0 missing
IC4numeric57 unique values
0 missing
SpMax2_Bh.s.numeric8 unique values
0 missing
Eig05_EA.ed.numeric54 unique values
0 missing
SM14_AEA.dm.numeric54 unique values
0 missing
Eig02_EA.dm.numeric6 unique values
0 missing
Eig04_EA.ri.numeric45 unique values
0 missing
ATSC2snumeric64 unique values
0 missing
MATS1enumeric31 unique values
0 missing
nDBnumeric5 unique values
0 missing
Show all 59 features

62 properties

NumberOfInstances
68
Number of instances (rows) of the dataset.
NumberOfFeatures
59
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
58
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
1.34
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
1.13
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
39.78
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.05
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.37
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.68
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
-0.59
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.87
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.19
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.33
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
10.03
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
0.06
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.78
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.57
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
30.18
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.27
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
385.2
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
0.16
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
98.31
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
53.67
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.52
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.69
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.46
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
0.35
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
72.56
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.07
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
17.26
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-CHEMBL2304401
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2304401
0 runs - estimation_procedure: 50 times Clustering
Define a new task