Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730

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: CHEMBL2730 (TID: 12109), and it has 308 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)numeric178 unique values
0 missing
molecule_id (row identifier)nominal308 unique values
0 missing
Chi0_EA.dm.numeric226 unique values
0 missing
Chi1_EA.dm.numeric243 unique values
0 missing
SdCH2numeric103 unique values
0 missing
ATSC4mnumeric295 unique values
0 missing
MATS1mnumeric117 unique values
0 missing
ATSC1mnumeric228 unique values
0 missing
SpMin7_Bh.v.numeric150 unique values
0 missing
SsssNnumeric200 unique values
0 missing
NsssNnumeric4 unique values
0 missing
SpMin1_Bh.s.numeric137 unique values
0 missing
ATSC5pnumeric295 unique values
0 missing
ATSC3inumeric259 unique values
0 missing
CATS2D_02_AAnumeric8 unique values
0 missing
CATS2D_09_ALnumeric18 unique values
0 missing
ATSC4inumeric265 unique values
0 missing
SpMax4_Bh.i.numeric166 unique values
0 missing
SpMax5_Bh.m.numeric188 unique values
0 missing
SpMax5_Bh.p.numeric210 unique values
0 missing
H.047numeric27 unique values
0 missing
ATSC3vnumeric276 unique values
0 missing
P_VSA_MR_1numeric48 unique values
0 missing
SpMax4_Bh.p.numeric174 unique values
0 missing
ATS6inumeric253 unique values
0 missing
ATS4snumeric253 unique values
0 missing
ATS5inumeric258 unique values
0 missing
ATSC1inumeric198 unique values
0 missing
ATS4vnumeric251 unique values
0 missing
SpMin7_Bh.e.numeric149 unique values
0 missing
D.Dtr06numeric222 unique values
0 missing
SpMax4_Bh.v.numeric179 unique values
0 missing
ATSC5inumeric267 unique values
0 missing
ATS3inumeric233 unique values
0 missing
IACnumeric206 unique values
0 missing
TIC0numeric206 unique values
0 missing
SpMax8_Bh.i.numeric156 unique values
0 missing
SpMax4_Bh.e.numeric175 unique values
0 missing
SpMax5_Bh.v.numeric217 unique values
0 missing
ATSC2mnumeric248 unique values
0 missing
X2vnumeric283 unique values
0 missing
X2solnumeric216 unique values
0 missing
Eig10_EA.ed.numeric159 unique values
0 missing
SM05_AEA.ri.numeric159 unique values
0 missing
Eig13_AEA.ed.numeric151 unique values
0 missing
ATSC8snumeric293 unique values
0 missing
CIC5numeric182 unique values
0 missing
MAXDPnumeric274 unique values
0 missing
X1vnumeric260 unique values
0 missing
X3vnumeric289 unique values
0 missing
SpMin7_Bh.i.numeric155 unique values
0 missing
GGI2numeric31 unique values
0 missing
ATS4pnumeric248 unique values
0 missing
SM07_EAnumeric188 unique values
0 missing
SpMin5_Bh.p.numeric207 unique values
0 missing
SpMin5_Bh.v.numeric216 unique values
0 missing
Polnumeric48 unique values
0 missing
CIC4numeric186 unique values
0 missing
ATSC4pnumeric295 unique values
0 missing
ATSC6pnumeric293 unique values
0 missing
nNnumeric8 unique values
0 missing
SpMin4_Bh.m.numeric181 unique values
0 missing
Eig10_AEA.ed.numeric157 unique values
0 missing
SpAD_EAnumeric228 unique values
0 missing
ATSC1pnumeric227 unique values
0 missing
SM13_AEA.ed.numeric199 unique values
0 missing
GATS1pnumeric189 unique values
0 missing
SpMax4_Bh.m.numeric210 unique values
0 missing
SM03_EA.ed.numeric143 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
308
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.
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
0.22
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.22
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
-0.65
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.72
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
6.42
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
-0.36
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.76
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
33.51
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.09
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
250.39
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
2.58
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
9.88
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.04
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
3.83
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.09
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.08
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
137.77
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.06
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.61
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
1.71
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
1.65
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
16.95
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.61
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.32
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-CHEMBL2730
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2730
0 runs - estimation_procedure: 50 times Clustering
Define a new task