Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898

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: CHEMBL3898 (TID: 10144), and it has 395 rows and 66 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.

68 features

pXC50 (target)numeric207 unique values
0 missing
molecule_id (row identifier)nominal395 unique values
0 missing
C.002numeric12 unique values
0 missing
SpMin2_Bh.s.numeric147 unique values
0 missing
nCtnumeric4 unique values
0 missing
C.003numeric4 unique values
0 missing
C.043numeric3 unique values
0 missing
H.046numeric19 unique values
0 missing
SaaOnumeric83 unique values
0 missing
GATS5snumeric291 unique values
0 missing
C.031numeric3 unique values
0 missing
nCsnumeric14 unique values
0 missing
SaaNnumeric129 unique values
0 missing
NaaOnumeric3 unique values
0 missing
GATS4snumeric292 unique values
0 missing
GATS4enumeric262 unique values
0 missing
nCrtnumeric3 unique values
0 missing
N.075numeric5 unique values
0 missing
NaaNnumeric5 unique values
0 missing
P_VSA_s_4numeric180 unique values
0 missing
Eta_L_Anumeric133 unique values
0 missing
nCrsnumeric9 unique values
0 missing
Eta_FL_Anumeric121 unique values
0 missing
C.024numeric20 unique values
0 missing
nCbHnumeric19 unique values
0 missing
MATS4mnumeric244 unique values
0 missing
CATS2D_04_LLnumeric16 unique values
0 missing
NssCH2numeric14 unique values
0 missing
MATS4snumeric205 unique values
0 missing
nBnznumeric6 unique values
0 missing
MATS4vnumeric218 unique values
0 missing
GATS2vnumeric253 unique values
0 missing
ATSC7snumeric384 unique values
0 missing
SpMin8_Bh.e.numeric171 unique values
0 missing
SdOnumeric380 unique values
0 missing
GATS2pnumeric260 unique values
0 missing
MATS4enumeric214 unique values
0 missing
P_VSA_MR_1numeric56 unique values
0 missing
SpMax6_Bh.s.numeric141 unique values
0 missing
MATS1snumeric145 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
SRW05numeric5 unique values
0 missing
SRW07numeric12 unique values
0 missing
ATSC8snumeric384 unique values
0 missing
nR05numeric3 unique values
0 missing
SpMin8_Bh.i.numeric155 unique values
0 missing
ATSC5snumeric384 unique values
0 missing
P_VSA_LogP_3numeric106 unique values
0 missing
P_VSA_s_3numeric305 unique values
0 missing
GATS8inumeric240 unique values
0 missing
GATS4mnumeric287 unique values
0 missing
MATS3snumeric175 unique values
0 missing
SpMax8_Bh.s.numeric246 unique values
0 missing
SpMin1_Bh.s.numeric110 unique values
0 missing
P_VSA_MR_7numeric41 unique values
0 missing
nCsp3numeric17 unique values
0 missing
SpMin6_Bh.s.numeric177 unique values
0 missing
SaaCHnumeric341 unique values
0 missing
GATS4vnumeric224 unique values
0 missing
H.051numeric8 unique values
0 missing
CIC2numeric296 unique values
0 missing
IC1numeric296 unique values
0 missing
Eta_Lnumeric357 unique values
0 missing
MAXDPnumeric348 unique values
0 missing
MATS2pnumeric245 unique values
0 missing
Eig05_AEA.dm.numeric181 unique values
0 missing
ATSC6snumeric384 unique values
0 missing
nCb.numeric10 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
395
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
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
0.64
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
0.65
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
20.17
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.24
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.14
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
-0.11
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.17
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.42
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.32
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
8.24
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
0.34
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.39
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.82
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
13.28
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.16
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
259.41
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
0.69
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
98.53
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.01
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.11
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.18
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.19
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
74.95
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.59
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.36
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-CHEMBL3898
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3898
0 runs - estimation_procedure: 50 times Clustering
Define a new task