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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL4237 (TID: 10850), and it has 622 rows and 69 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.

71 features

pXC50 (target)numeric104 unique values
0 missing
X0numeric292 unique values
0 missing
ATSC7mnumeric603 unique values
0 missing
CATS2D_02_ALnumeric18 unique values
0 missing
P_VSA_v_3numeric573 unique values
0 missing
P_VSA_p_3numeric573 unique values
0 missing
ON1Vnumeric532 unique values
0 missing
SAtotnumeric584 unique values
0 missing
TIC5numeric482 unique values
0 missing
ATS3enumeric454 unique values
0 missing
S1Knumeric502 unique values
0 missing
Sinumeric548 unique values
0 missing
Xunumeric556 unique values
0 missing
SMTInumeric554 unique values
0 missing
IDMTnumeric559 unique values
0 missing
IDETnumeric558 unique values
0 missing
nATnumeric67 unique values
0 missing
ISIZnumeric67 unique values
0 missing
P_VSA_v_1numeric43 unique values
0 missing
GMTInumeric557 unique values
0 missing
Eta_epsinumeric487 unique values
0 missing
SpMin5_Bh.v.numeric387 unique values
0 missing
ATS3inumeric463 unique values
0 missing
nHDonnumeric11 unique values
0 missing
H.050numeric11 unique values
0 missing
SpMaxA_EA.bo.numeric152 unique values
0 missing
ATS4inumeric487 unique values
0 missing
MATS3snumeric305 unique values
0 missing
TIC4numeric484 unique values
0 missing
Eig12_AEA.dm.numeric433 unique values
0 missing
VvdwZAZnumeric562 unique values
0 missing
SaasNnumeric160 unique values
0 missing
ATS4enumeric493 unique values
0 missing
ATS2inumeric449 unique values
0 missing
PHInumeric528 unique values
0 missing
ATS1enumeric430 unique values
0 missing
NsNH2numeric7 unique values
0 missing
Chi1_EA.dm.numeric532 unique values
0 missing
Eta_betaS_Anumeric122 unique values
0 missing
Chi0_EA.dm.numeric522 unique values
0 missing
CATS2D_04_APnumeric5 unique values
0 missing
P_VSA_i_3numeric375 unique values
0 missing
D.Dtr10numeric109 unique values
0 missing
ATSC3mnumeric596 unique values
0 missing
Hynumeric347 unique values
0 missing
ATS5inumeric487 unique values
0 missing
CATS2D_00_PPnumeric7 unique values
0 missing
CATS2D_00_DPnumeric7 unique values
0 missing
CATS2D_00_DDnumeric7 unique values
0 missing
N.numeric126 unique values
0 missing
P_VSA_e_2numeric573 unique values
0 missing
CATS2D_03_APnumeric4 unique values
0 missing
SsNH2numeric230 unique values
0 missing
CATS2D_06_PLnumeric7 unique values
0 missing
SpMin8_Bh.m.numeric362 unique values
0 missing
P_VSA_s_2numeric66 unique values
0 missing
P_VSA_m_1numeric43 unique values
0 missing
P_VSA_e_1numeric43 unique values
0 missing
S2Knumeric537 unique values
0 missing
SpMin8_Bh.v.numeric356 unique values
0 missing
Senumeric543 unique values
0 missing
SpMin7_Bh.p.numeric376 unique values
0 missing
P_VSA_p_1numeric106 unique values
0 missing
molecule_id (row identifier)nominal622 unique values
0 missing
ON0Vnumeric478 unique values
0 missing
CATS2D_01_AAnumeric5 unique values
0 missing
ATS2enumeric465 unique values
0 missing
P_VSA_LogP_7numeric101 unique values
0 missing
CENTnumeric500 unique values
0 missing
SpMin7_Bh.m.numeric368 unique values
0 missing
ATSC2mnumeric575 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
622
Number of instances (rows) of the dataset.
NumberOfFeatures
71
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
70
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.59
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.41
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
2.53
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
1.23
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.
Quartile1SkewnessOfNumericAtts
0.74
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.72
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
45.7
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
8.34
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
4.69
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
4.11
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
88.3
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
148.2
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
7.35
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
103.21
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.35
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
961.78
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.11
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
389.33
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
31523.82
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
19.03
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
186362.44
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
68.58
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
5.1
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
4594.37
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.06
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.02
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.87
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4237
0 runs - estimation_procedure: 50 times Clustering
Define a new task