Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4394 (TID: 11882), and it has 108 rows and 61 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.

63 features

pXC50 (target)numeric83 unique values
0 missing
molecule_id (row identifier)nominal108 unique values
0 missing
ATSC4enumeric91 unique values
0 missing
ATSC7snumeric97 unique values
0 missing
SpMax2_Bh.s.numeric27 unique values
0 missing
ATSC4snumeric98 unique values
0 missing
ATSC3snumeric99 unique values
0 missing
MAXDPnumeric96 unique values
0 missing
AACnumeric66 unique values
0 missing
BIC0numeric53 unique values
0 missing
IC0numeric66 unique values
0 missing
Menumeric32 unique values
0 missing
nHAccnumeric9 unique values
0 missing
nHetnumeric9 unique values
0 missing
Psi_e_Anumeric79 unique values
0 missing
Psi_i_Anumeric79 unique values
0 missing
SIC0numeric54 unique values
0 missing
SpMax4_Bh.s.numeric55 unique values
0 missing
TPSA.NO.numeric31 unique values
0 missing
TPSA.Tot.numeric31 unique values
0 missing
nDBnumeric4 unique values
0 missing
P_VSA_p_2numeric33 unique values
0 missing
P_VSA_v_2numeric33 unique values
0 missing
SAaccnumeric32 unique values
0 missing
SpMax1_Bh.s.numeric17 unique values
0 missing
DELSnumeric99 unique values
0 missing
ATSC2snumeric99 unique values
0 missing
LLS_01numeric5 unique values
0 missing
ATSC6snumeric98 unique values
0 missing
SpMax3_Bh.s.numeric47 unique values
0 missing
SpMax6_Bh.s.numeric72 unique values
0 missing
P_VSA_s_6numeric26 unique values
0 missing
CATS2D_04_LLnumeric25 unique values
0 missing
SsssCHnumeric81 unique values
0 missing
ATSC8enumeric84 unique values
0 missing
ATSC8snumeric97 unique values
0 missing
ZM1Kupnumeric81 unique values
0 missing
nOnumeric5 unique values
0 missing
O.numeric35 unique values
0 missing
P_VSA_e_5numeric14 unique values
0 missing
P_VSA_m_3numeric14 unique values
0 missing
SpMin1_Bh.m.numeric48 unique values
0 missing
SpMin1_Bh.p.numeric47 unique values
0 missing
SpMin1_Bh.v.numeric47 unique values
0 missing
CATS2D_03_LLnumeric27 unique values
0 missing
ATSC3enumeric88 unique values
0 missing
AMWnumeric73 unique values
0 missing
GATS2enumeric83 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
GATS1mnumeric78 unique values
0 missing
MAXDNnumeric76 unique values
0 missing
Eig03_EA.dm.numeric13 unique values
0 missing
GATS2mnumeric83 unique values
0 missing
CATS2D_02_PLnumeric5 unique values
0 missing
GATS6vnumeric81 unique values
0 missing
MATS3enumeric82 unique values
0 missing
MATS6enumeric76 unique values
0 missing
ATSC5snumeric98 unique values
0 missing
ZM1Pernumeric96 unique values
0 missing
Xindexnumeric72 unique values
0 missing
H.numeric56 unique values
0 missing
H.050numeric5 unique values
0 missing
nHDonnumeric5 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
108
Number of instances (rows) of the dataset.
NumberOfFeatures
63
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
62
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
1.02
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
1.04
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
29.68
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.08
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.16
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.28
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
0.87
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.58
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.18
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.29
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
10.39
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
-0.3
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.78
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.92
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
6.29
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.24
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
393.9
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
1.64
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
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
32.65
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.98
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.15
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
0.63
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
121.89
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.08
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
10.58
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-CHEMBL4394
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4394
0 runs - estimation_procedure: 50 times Clustering
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