Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385

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: CHEMBL3385 (TID: 11639), and it has 201 rows and 68 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.

70 features

pXC50 (target)numeric72 unique values
0 missing
molecule_id (row identifier)nominal201 unique values
0 missing
nArCNOnumeric2 unique values
0 missing
SdssCnumeric140 unique values
0 missing
NdsNnumeric3 unique values
0 missing
MATS1enumeric149 unique values
0 missing
C.039numeric3 unique values
0 missing
SaasCnumeric196 unique values
0 missing
P_VSA_LogP_5numeric166 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
Yindexnumeric162 unique values
0 missing
nPyrazolesnumeric3 unique values
0 missing
NdOnumeric6 unique values
0 missing
O.058numeric6 unique values
0 missing
SdOnumeric124 unique values
0 missing
MATS1snumeric141 unique values
0 missing
SdsNnumeric30 unique values
0 missing
SpMax1_Bh.s.numeric60 unique values
0 missing
Vindexnumeric115 unique values
0 missing
GATS3snumeric165 unique values
0 missing
GATS7snumeric184 unique values
0 missing
C.025numeric9 unique values
0 missing
DECCnumeric173 unique values
0 missing
MATS7inumeric167 unique values
0 missing
nROHnumeric4 unique values
0 missing
CATS2D_01_AAnumeric4 unique values
0 missing
CATS2D_03_LLnumeric22 unique values
0 missing
ICRnumeric167 unique values
0 missing
N.074numeric3 unique values
0 missing
ATSC2enumeric170 unique values
0 missing
Eig02_AEA.dm.numeric166 unique values
0 missing
Xindexnumeric133 unique values
0 missing
SsOHnumeric69 unique values
0 missing
AECCnumeric177 unique values
0 missing
ATSC6enumeric183 unique values
0 missing
CATS2D_04_LLnumeric20 unique values
0 missing
HVcpxnumeric174 unique values
0 missing
P_VSA_e_2numeric194 unique values
0 missing
P_VSA_s_3numeric186 unique values
0 missing
ATSC7enumeric181 unique values
0 missing
Eig02_EA.bo.numeric156 unique values
0 missing
SM12_AEA.ri.numeric156 unique values
0 missing
IDEnumeric176 unique values
0 missing
MSDnumeric184 unique values
0 missing
MATS1inumeric162 unique values
0 missing
N.072numeric5 unique values
0 missing
GATS7inumeric165 unique values
0 missing
CATS2D_02_DAnumeric7 unique values
0 missing
NRSnumeric7 unique values
0 missing
Eig09_AEA.dm.numeric171 unique values
0 missing
Eig08_AEA.dm.numeric178 unique values
0 missing
TRSnumeric30 unique values
0 missing
Eta_sh_pnumeric136 unique values
0 missing
H.049numeric5 unique values
0 missing
X2Anumeric50 unique values
0 missing
GATS3enumeric169 unique values
0 missing
GATS7pnumeric170 unique values
0 missing
X3Anumeric36 unique values
0 missing
P_VSA_LogP_4numeric146 unique values
0 missing
MAXDPnumeric193 unique values
0 missing
PDInumeric118 unique values
0 missing
SRW09numeric62 unique values
0 missing
MDDDnumeric188 unique values
0 missing
P_VSA_p_3numeric194 unique values
0 missing
P_VSA_v_3numeric194 unique values
0 missing
nCICnumeric11 unique values
0 missing
Eig05_AEA.dm.numeric179 unique values
0 missing
SaaNnumeric156 unique values
0 missing
UNIPnumeric120 unique values
0 missing
ECCnumeric156 unique values
0 missing
Show all 70 features

62 properties

NumberOfInstances
201
Number of instances (rows) of the dataset.
NumberOfFeatures
70
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
69
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
0.35
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.24
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
1.28
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.63
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
10.53
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
0.73
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.15
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.59
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
168.45
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.14
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
376.89
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
9.48
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
98.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.12
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-9.59
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
12.43
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
1.86
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
239.23
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.39
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.25
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
0.34
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
16.56
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
19.32
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.09
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.41
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.32
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-CHEMBL3385
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3385
0 runs - estimation_procedure: 50 times Clustering
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