Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274

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: CHEMBL2274 (TID: 12023), and it has 283 rows and 65 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.

67 features

pXC50 (target)numeric183 unique values
0 missing
molecule_id (row identifier)nominal283 unique values
0 missing
IDEnumeric185 unique values
0 missing
MSDnumeric201 unique values
0 missing
AECCnumeric193 unique values
0 missing
IACnumeric209 unique values
0 missing
TIC0numeric209 unique values
0 missing
HVcpxnumeric179 unique values
0 missing
SAdonnumeric37 unique values
0 missing
VARnumeric97 unique values
0 missing
SpMax5_Bh.e.numeric171 unique values
0 missing
nROHnumeric5 unique values
0 missing
NsOHnumeric5 unique values
0 missing
SsOHnumeric167 unique values
0 missing
SpMax5_Bh.i.numeric162 unique values
0 missing
P_VSA_v_2numeric126 unique values
0 missing
ATS8enumeric227 unique values
0 missing
TIC4numeric203 unique values
0 missing
TIC5numeric201 unique values
0 missing
TIC3numeric220 unique values
0 missing
RBNnumeric19 unique values
0 missing
TPSA.Tot.numeric97 unique values
0 missing
X1vnumeric242 unique values
0 missing
Spnumeric207 unique values
0 missing
ATS3enumeric218 unique values
0 missing
SpMax5_Bh.v.numeric183 unique values
0 missing
ATS2inumeric200 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
SAaccnumeric123 unique values
0 missing
SAtotnumeric239 unique values
0 missing
ECCnumeric159 unique values
0 missing
SpMin3_Bh.s.numeric159 unique values
0 missing
X1Pernumeric235 unique values
0 missing
ATS2snumeric226 unique values
0 missing
P_VSA_e_5numeric53 unique values
0 missing
ATS7pnumeric218 unique values
0 missing
P_VSA_m_3numeric79 unique values
0 missing
P_VSA_p_2numeric98 unique values
0 missing
VvdwMGnumeric213 unique values
0 missing
Vxnumeric213 unique values
0 missing
Eta_epsinumeric190 unique values
0 missing
X1MulPernumeric234 unique values
0 missing
SpMax8_Bh.i.numeric150 unique values
0 missing
SpMax4_Bh.p.numeric178 unique values
0 missing
S1Knumeric208 unique values
0 missing
P_VSA_p_1numeric69 unique values
0 missing
SpMin3_Bh.i.numeric135 unique values
0 missing
SpMax6_Bh.e.numeric165 unique values
0 missing
SpMax6_Bh.v.numeric181 unique values
0 missing
ATS8inumeric225 unique values
0 missing
TIC1numeric226 unique values
0 missing
VvdwZAZnumeric214 unique values
0 missing
nFuranesnumeric2 unique values
0 missing
LLS_01numeric6 unique values
0 missing
Svnumeric214 unique values
0 missing
CSInumeric177 unique values
0 missing
ATS1mnumeric191 unique values
0 missing
MATS2snumeric197 unique values
0 missing
UNIPnumeric103 unique values
0 missing
ATSC2enumeric205 unique values
0 missing
ATS5enumeric219 unique values
0 missing
nCsp3numeric21 unique values
0 missing
ATS6inumeric225 unique values
0 missing
SpMax6_Bh.i.numeric158 unique values
0 missing
ATS8pnumeric219 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
283
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
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
3.41
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
0.82
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
82.95
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.27
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.21
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.15
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
0.76
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.24
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.06
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
7.67
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
18.13
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
-0.01
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.79
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.21
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
8.11
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.08
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
785.26
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
1.31
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
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
100.11
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.21
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.17
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
0.29
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
219.34
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.1
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
35.61
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-CHEMBL2274
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2274
0 runs - estimation_procedure: 50 times Clustering
Define a new task