Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767

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: CHEMBL5767 (TID: 101546), and it has 101 rows and 64 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.

66 features

pXC50 (target)numeric96 unique values
0 missing
molecule_id (row identifier)nominal101 unique values
0 missing
GGI9numeric54 unique values
0 missing
SpDiam_AEA.bo.numeric63 unique values
0 missing
ZM1Madnumeric83 unique values
0 missing
SsOHnumeric31 unique values
0 missing
X3vnumeric98 unique values
0 missing
NsOHnumeric4 unique values
0 missing
SpMax2_Bh.m.numeric84 unique values
0 missing
X4vnumeric96 unique values
0 missing
SpMax4_Bh.m.numeric84 unique values
0 missing
ATS1mnumeric79 unique values
0 missing
SM03_EA.bo.numeric40 unique values
0 missing
ZM2Madnumeric90 unique values
0 missing
SpMax3_Bh.m.numeric87 unique values
0 missing
nArOHnumeric3 unique values
0 missing
O.057numeric3 unique values
0 missing
SM04_EA.bo.numeric75 unique values
0 missing
ATS2snumeric89 unique values
0 missing
X2vnumeric98 unique values
0 missing
ATS2mnumeric81 unique values
0 missing
X2solnumeric84 unique values
0 missing
CATS2D_04_DLnumeric11 unique values
0 missing
SpMax1_Bh.i.numeric56 unique values
0 missing
SpMax1_Bh.v.numeric53 unique values
0 missing
GATS1snumeric79 unique values
0 missing
X1vnumeric90 unique values
0 missing
X5vnumeric99 unique values
0 missing
X4solnumeric84 unique values
0 missing
SpMax1_Bh.p.numeric51 unique values
0 missing
XMODnumeric90 unique values
0 missing
SpMax1_Bh.e.numeric53 unique values
0 missing
SpDiam_AEA.ri.numeric69 unique values
0 missing
CATS2D_02_APnumeric5 unique values
0 missing
N.069numeric3 unique values
0 missing
P_VSA_i_1numeric12 unique values
0 missing
P_VSA_s_1numeric8 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DPnumeric3 unique values
0 missing
SpMax3_Bh.i.numeric77 unique values
0 missing
ATSC8enumeric95 unique values
0 missing
nNnumeric6 unique values
0 missing
PDInumeric69 unique values
0 missing
P_VSA_e_3numeric26 unique values
0 missing
P_VSA_i_4numeric30 unique values
0 missing
SM06_AEA.ed.numeric77 unique values
0 missing
SM05_EA.bo.numeric68 unique values
0 missing
P_VSA_s_3numeric74 unique values
0 missing
IACnumeric78 unique values
0 missing
TIC0numeric78 unique values
0 missing
X3solnumeric84 unique values
0 missing
N.numeric42 unique values
0 missing
SpMin1_Bh.i.numeric43 unique values
0 missing
GGI6numeric57 unique values
0 missing
MATS1enumeric78 unique values
0 missing
Eig01_AEA.dm.numeric30 unique values
0 missing
MAXDNnumeric95 unique values
0 missing
NddssSnumeric4 unique values
0 missing
nSnumeric4 unique values
0 missing
S.110numeric4 unique values
0 missing
SddssSnumeric73 unique values
0 missing
SpDiam_AEA.dm.numeric30 unique values
0 missing
SpMax1_Bh.s.numeric18 unique values
0 missing
SpMax_AEA.dm.numeric30 unique values
0 missing
Eig01_EA.bo.numeric34 unique values
0 missing
nSO2Nnumeric3 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
101
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
0.65
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.73
Second quartile (Median) of kurtosis 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
-0.14
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.19
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.96
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number 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.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.04
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.58
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
6.91
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.41
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
187.23
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
1.88
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
98.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.21
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.76
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.69
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.06
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.32
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
64.82
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.15
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.47
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.97
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
1.03
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
14.21
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.92
First quartile of skewness among 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.
Quartile1StdDevOfNumericAtts
0.36
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5767
0 runs - estimation_procedure: 50 times Clustering
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