Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL2617 (TID: 12703), and it has 226 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)numeric178 unique values
0 missing
molecule_id (row identifier)nominal226 unique values
0 missing
P_VSA_MR_7numeric20 unique values
0 missing
NaasCnumeric11 unique values
0 missing
SaaOnumeric62 unique values
0 missing
SaaNnumeric92 unique values
0 missing
C.031numeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
NaaOnumeric3 unique values
0 missing
PCRnumeric132 unique values
0 missing
N.075numeric3 unique values
0 missing
NaaNnumeric3 unique values
0 missing
C.043numeric3 unique values
0 missing
C.039numeric2 unique values
0 missing
nArCOnumeric2 unique values
0 missing
Eig08_AEA.ed.numeric157 unique values
0 missing
Eig08_EA.ed.numeric167 unique values
0 missing
SM03_AEA.ri.numeric167 unique values
0 missing
CATS2D_07_DAnumeric8 unique values
0 missing
GATS8mnumeric171 unique values
0 missing
CATS2D_08_APnumeric6 unique values
0 missing
MATS1snumeric106 unique values
0 missing
O.060numeric6 unique values
0 missing
GATS5vnumeric160 unique values
0 missing
P_VSA_s_3numeric179 unique values
0 missing
nArXnumeric5 unique values
0 missing
piIDnumeric180 unique values
0 missing
PCDnumeric176 unique values
0 missing
GATS5pnumeric165 unique values
0 missing
Cl.089numeric4 unique values
0 missing
P_VSA_LogP_8numeric6 unique values
0 missing
SdNHnumeric54 unique values
0 missing
NdNHnumeric3 unique values
0 missing
CATS2D_05_ALnumeric23 unique values
0 missing
CATS2D_08_LLnumeric26 unique values
0 missing
GATS2snumeric134 unique values
0 missing
P_VSA_p_3numeric193 unique values
0 missing
P_VSA_v_3numeric193 unique values
0 missing
ATSC4snumeric221 unique values
0 missing
CATS2D_06_AAnumeric10 unique values
0 missing
Eig03_EA.bo.numeric99 unique values
0 missing
SM13_AEA.ri.numeric99 unique values
0 missing
GATS4mnumeric168 unique values
0 missing
N.072numeric9 unique values
0 missing
ATSC4enumeric200 unique values
0 missing
DBInumeric65 unique values
0 missing
GATS3mnumeric163 unique values
0 missing
ALOGPnumeric201 unique values
0 missing
ALOGP2numeric201 unique values
0 missing
SM05_EA.bo.numeric137 unique values
0 missing
Eig07_EAnumeric144 unique values
0 missing
SM15_AEA.bo.numeric144 unique values
0 missing
Eig08_EAnumeric154 unique values
0 missing
SM02_AEA.dm.numeric154 unique values
0 missing
CATS2D_02_DDnumeric7 unique values
0 missing
piPC10numeric187 unique values
0 missing
nCpnumeric8 unique values
0 missing
P_VSA_LogP_4numeric62 unique values
0 missing
ATS6mnumeric196 unique values
0 missing
SpMin8_Bh.e.numeric135 unique values
0 missing
Eig07_EA.bo.numeric141 unique values
0 missing
GGI10numeric114 unique values
0 missing
ATS7mnumeric194 unique values
0 missing
CATS2D_08_AAnumeric9 unique values
0 missing
ATSC7enumeric202 unique values
0 missing
TIC1numeric198 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
226
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.86
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
2.57
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
16.17
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.21
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.3
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.15
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
0.72
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.29
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.56
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.97
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
6.18
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
0.33
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.87
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.87
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
51.02
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.07
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
256.29
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
2.8
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
4.72
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.3
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
5.68
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.27
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
59.51
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.69
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.08
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-CHEMBL2617
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2617
0 runs - estimation_procedure: 50 times Clustering
Define a new task