Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975

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: CHEMBL3975 (TID: 11415), and it has 379 rows and 67 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.

69 features

pXC50 (target)numeric200 unique values
0 missing
molecule_id (row identifier)nominal379 unique values
0 missing
P_VSA_i_1numeric29 unique values
0 missing
NaaaCnumeric5 unique values
0 missing
SaaaCnumeric171 unique values
0 missing
S.107numeric4 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
BLInumeric256 unique values
0 missing
nThiazolesnumeric3 unique values
0 missing
X1Avnumeric138 unique values
0 missing
NaaSnumeric3 unique values
0 missing
SaaSnumeric156 unique values
0 missing
X1vnumeric353 unique values
0 missing
Eta_FL_Anumeric119 unique values
0 missing
TPSA.Tot.numeric135 unique values
0 missing
GATS3inumeric268 unique values
0 missing
ATS1pnumeric274 unique values
0 missing
Spnumeric317 unique values
0 missing
Svnumeric319 unique values
0 missing
VvdwMGnumeric313 unique values
0 missing
VvdwZAZnumeric326 unique values
0 missing
Vxnumeric313 unique values
0 missing
P_VSA_MR_7numeric52 unique values
0 missing
SpMax2_Bh.m.numeric160 unique values
0 missing
SpMax3_Bh.s.numeric67 unique values
0 missing
C.numeric111 unique values
0 missing
S1Knumeric293 unique values
0 missing
ATSC3pnumeric360 unique values
0 missing
Eta_alphanumeric209 unique values
0 missing
Psi_i_0numeric339 unique values
0 missing
TRSnumeric22 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
nPyrimidinesnumeric2 unique values
0 missing
MATS1inumeric241 unique values
0 missing
PCDnumeric245 unique values
0 missing
SpMax7_Bh.v.numeric266 unique values
0 missing
IDMnumeric236 unique values
0 missing
MATS3inumeric258 unique values
0 missing
AMRnumeric357 unique values
0 missing
IACnumeric302 unique values
0 missing
TIC0numeric302 unique values
0 missing
X0solnumeric223 unique values
0 missing
CENTnumeric226 unique values
0 missing
X0numeric159 unique values
0 missing
ATS2enumeric282 unique values
0 missing
nBTnumeric50 unique values
0 missing
SpMax3_Bh.m.numeric225 unique values
0 missing
CATS2D_04_APnumeric4 unique values
0 missing
BIDnumeric79 unique values
0 missing
IDDMnumeric142 unique values
0 missing
nSKnumeric24 unique values
0 missing
SpMin6_Bh.i.numeric237 unique values
0 missing
X1numeric239 unique values
0 missing
ATS1vnumeric269 unique values
0 missing
ATS2pnumeric277 unique values
0 missing
Dznumeric176 unique values
0 missing
ON0numeric103 unique values
0 missing
piPC05numeric242 unique values
0 missing
SpMin8_Bh.p.numeric245 unique values
0 missing
Chi0_EA.bo.numeric258 unique values
0 missing
HDcpxnumeric136 unique values
0 missing
X1solnumeric277 unique values
0 missing
Eig10_AEA.dm.numeric260 unique values
0 missing
SM15_EA.ed.numeric205 unique values
0 missing
MLOGP2numeric285 unique values
0 missing
Chi1_EA.bo.numeric261 unique values
0 missing
N.numeric79 unique values
0 missing
GATS1inumeric269 unique values
0 missing
SM14_EA.ed.numeric210 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
379
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
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
1.1
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
0.74
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
41.92
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.06
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.2
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
0.26
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.18
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.47
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.24
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
14.52
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
0.55
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.63
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.02
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
20.33
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.1
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
949.94
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
0.88
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
24.01
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.06
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.06
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.86
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
552.5
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.16
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.63
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-CHEMBL3975
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3975
0 runs - estimation_procedure: 50 times Clustering
Define a new task