Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336

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: CHEMBL4336 (TID: 12507), and it has 314 rows and 62 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.

64 features

pXC50 (target)numeric151 unique values
0 missing
molecule_id (row identifier)nominal314 unique values
0 missing
ATS8snumeric250 unique values
0 missing
GGI10numeric108 unique values
0 missing
ATSC8inumeric263 unique values
0 missing
ATSC7inumeric268 unique values
0 missing
TIEnumeric300 unique values
0 missing
ATSC4inumeric257 unique values
0 missing
ON0Vnumeric170 unique values
0 missing
Senumeric221 unique values
0 missing
Sinumeric221 unique values
0 missing
GGI9numeric130 unique values
0 missing
ATSC5inumeric260 unique values
0 missing
ISIZnumeric34 unique values
0 missing
nATnumeric34 unique values
0 missing
H.046numeric21 unique values
0 missing
SpMin4_Bh.m.numeric152 unique values
0 missing
P_VSA_MR_1numeric43 unique values
0 missing
ATSC6vnumeric295 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_07_LLnumeric40 unique values
0 missing
ATS5pnumeric240 unique values
0 missing
GGI6numeric132 unique values
0 missing
CATS2D_06_LLnumeric34 unique values
0 missing
ATSC8mnumeric296 unique values
0 missing
ATS1inumeric173 unique values
0 missing
CATS2D_08_LLnumeric34 unique values
0 missing
ATS6inumeric249 unique values
0 missing
SAtotnumeric235 unique values
0 missing
NssNHnumeric3 unique values
0 missing
DLS_02numeric4 unique values
0 missing
MATS4mnumeric167 unique values
0 missing
MATS4vnumeric190 unique values
0 missing
SpMin4_Bh.p.numeric142 unique values
0 missing
ATSC6pnumeric293 unique values
0 missing
MATS8vnumeric187 unique values
0 missing
X1Pernumeric260 unique values
0 missing
Svnumeric222 unique values
0 missing
ALOGPnumeric246 unique values
0 missing
ALOGP2numeric251 unique values
0 missing
C.003numeric3 unique values
0 missing
Uindexnumeric181 unique values
0 missing
ATS4vnumeric230 unique values
0 missing
Spnumeric217 unique values
0 missing
LLS_02numeric5 unique values
0 missing
MATS3inumeric175 unique values
0 missing
ATS1enumeric174 unique values
0 missing
ATS4enumeric225 unique values
0 missing
SpMin7_Bh.m.numeric171 unique values
0 missing
SpMax5_Bh.i.numeric142 unique values
0 missing
nBTnumeric33 unique values
0 missing
ATS3inumeric200 unique values
0 missing
MATS8pnumeric183 unique values
0 missing
SsCH3numeric195 unique values
0 missing
ATS4pnumeric226 unique values
0 missing
X0vnumeric231 unique values
0 missing
ATSC3inumeric225 unique values
0 missing
SpMax5_Bh.m.numeric144 unique values
0 missing
GATS4vnumeric170 unique values
0 missing
ATS8pnumeric242 unique values
0 missing
MATS4pnumeric166 unique values
0 missing
CATS2D_05_LLnumeric26 unique values
0 missing
BACnumeric52 unique values
0 missing
ATS3pnumeric206 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
314
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
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
0.2
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.7
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
0.07
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.27
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.61
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
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.33
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.4
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
3.1
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.06
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
627.44
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
-0.4
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
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
17.81
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.85
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.32
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.07
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.31
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
63.56
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.91
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
6.28
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
1.52
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
-0.52
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
33.38
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.22
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.21
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.12
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-CHEMBL4336
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4336
0 runs - estimation_procedure: 50 times Clustering
Define a new task