Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803

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: CHEMBL2803 (TID: 12214), and it has 330 rows and 68 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.

70 features

pXC50 (target)numeric146 unique values
0 missing
molecule_id (row identifier)nominal330 unique values
0 missing
Chi1_EA.dm.numeric296 unique values
0 missing
PW4numeric69 unique values
0 missing
SssNHnumeric264 unique values
0 missing
MCDnumeric151 unique values
0 missing
piPC09numeric264 unique values
0 missing
SssOnumeric205 unique values
0 missing
piPC10numeric263 unique values
0 missing
P_VSA_LogP_1numeric52 unique values
0 missing
C.005numeric6 unique values
0 missing
nArORnumeric6 unique values
0 missing
NssOnumeric6 unique values
0 missing
NaasCnumeric12 unique values
0 missing
CATS2D_08_DAnumeric9 unique values
0 missing
PCDnumeric259 unique values
0 missing
GATS3inumeric231 unique values
0 missing
GATS2vnumeric210 unique values
0 missing
nArNHRnumeric3 unique values
0 missing
Eig01_EA.bo.numeric168 unique values
0 missing
SM11_AEA.ri.numeric168 unique values
0 missing
SpMax_EA.bo.numeric168 unique values
0 missing
SaaNnumeric267 unique values
0 missing
nPyrimidinesnumeric2 unique values
0 missing
SpMax7_Bh.s.numeric231 unique values
0 missing
CATS2D_05_DLnumeric16 unique values
0 missing
CATS2D_04_DDnumeric6 unique values
0 missing
GNarnumeric152 unique values
0 missing
SaaOnumeric56 unique values
0 missing
GATS1pnumeric244 unique values
0 missing
MATS2pnumeric203 unique values
0 missing
X2Anumeric62 unique values
0 missing
N.numeric101 unique values
0 missing
ATSC2enumeric261 unique values
0 missing
MATS2enumeric248 unique values
0 missing
SM15_EA.bo.numeric258 unique values
0 missing
SM14_EA.bo.numeric259 unique values
0 missing
SM03_EA.dm.numeric44 unique values
0 missing
N.073numeric4 unique values
0 missing
P_VSA_p_4numeric7 unique values
0 missing
GATS2enumeric258 unique values
0 missing
X3Anumeric43 unique values
0 missing
MATS2vnumeric207 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
MATS4snumeric237 unique values
0 missing
NaaOnumeric2 unique values
0 missing
Eig02_EA.dm.numeric57 unique values
0 missing
HNarnumeric147 unique values
0 missing
CATS2D_04_DAnumeric10 unique values
0 missing
SM05_EA.dm.numeric70 unique values
0 missing
PW3numeric78 unique values
0 missing
piPC06numeric251 unique values
0 missing
PCRnumeric181 unique values
0 missing
SpMin7_Bh.s.numeric196 unique values
0 missing
CATS2D_01_LLnumeric29 unique values
0 missing
MATS5enumeric216 unique values
0 missing
SM13_EA.bo.numeric263 unique values
0 missing
SM07_EA.dm.numeric72 unique values
0 missing
piPC08numeric266 unique values
0 missing
SpMax6_Bh.s.numeric219 unique values
0 missing
ATSC1snumeric315 unique values
0 missing
X0Anumeric71 unique values
0 missing
P_VSA_s_6numeric207 unique values
0 missing
Eig01_AEA.bo.numeric167 unique values
0 missing
SpMax_AEA.bo.numeric167 unique values
0 missing
TPSA.Tot.numeric211 unique values
0 missing
SpMaxA_EA.dm.numeric87 unique values
0 missing
piPC07numeric256 unique values
0 missing
P_VSA_p_2numeric211 unique values
0 missing
P_VSA_v_2numeric232 unique values
0 missing
Show all 70 features

62 properties

NumberOfInstances
330
Number of instances (rows) of the dataset.
NumberOfFeatures
70
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
69
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.73
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.99
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
113.24
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.06
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
2.46
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
178.25
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.62
Third quartile of means 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.
PercentageOfSymbolicFeatures
1.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.71
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.42
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
9.81
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.43
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.71
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
142.49
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.68
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
11.6
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
0.14
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
13.54
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.18
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.26
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
0.81
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.21
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
1.94
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.
MeanSkewnessOfNumericAtts
1.48
Mean skewness among 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.
MeanStdDevOfNumericAtts
9.18
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.5
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2803
0 runs - estimation_procedure: 50 times Clustering
Define a new task