Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805

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: CHEMBL3805 (TID: 10818), and it has 40 rows and 115 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.

117 features

pXC50 (target)numeric33 unique values
0 missing
molecule_id (row identifier)nominal40 unique values
0 missing
SpMin7_Bh.p.numeric33 unique values
0 missing
SpMax1_Bh.i.numeric26 unique values
0 missing
CATS2D_05_ALnumeric14 unique values
0 missing
Eig14_AEA.dm.numeric29 unique values
0 missing
X1solnumeric29 unique values
0 missing
GATS5mnumeric39 unique values
0 missing
SpMin8_Bh.s.numeric17 unique values
0 missing
GATS4inumeric37 unique values
0 missing
SpMin7_Bh.v.numeric35 unique values
0 missing
BIC4numeric23 unique values
0 missing
SIC4numeric26 unique values
0 missing
Eig08_AEA.dm.numeric38 unique values
0 missing
IC2numeric37 unique values
0 missing
IC3numeric35 unique values
0 missing
IC4numeric32 unique values
0 missing
IC5numeric29 unique values
0 missing
CATS2D_07_AAnumeric6 unique values
0 missing
MATS6pnumeric34 unique values
0 missing
GATS3pnumeric35 unique values
0 missing
SpMaxA_AEA.dm.numeric19 unique values
0 missing
BIC5numeric23 unique values
0 missing
CIC4numeric31 unique values
0 missing
CIC5numeric26 unique values
0 missing
Eta_FLnumeric37 unique values
0 missing
O.numeric25 unique values
0 missing
P_VSA_LogP_4numeric9 unique values
0 missing
SdOnumeric40 unique values
0 missing
SIC5numeric21 unique values
0 missing
SpMaxA_EA.ed.numeric21 unique values
0 missing
Chi1_EA.ed.numeric29 unique values
0 missing
Eig06_EA.dm.numeric8 unique values
0 missing
Eta_betanumeric24 unique values
0 missing
X0solnumeric24 unique values
0 missing
C.040numeric3 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
Eta_betaPnumeric11 unique values
0 missing
H.051numeric3 unique values
0 missing
NdOnumeric3 unique values
0 missing
NdssCnumeric3 unique values
0 missing
nOnumeric6 unique values
0 missing
O.058numeric3 unique values
0 missing
SdssCnumeric40 unique values
0 missing
TPSA.NO.numeric16 unique values
0 missing
MATS6inumeric37 unique values
0 missing
AACnumeric31 unique values
0 missing
AECCnumeric28 unique values
0 missing
ALOGPnumeric36 unique values
0 missing
ALOGP2numeric36 unique values
0 missing
AMRnumeric36 unique values
0 missing
AMWnumeric34 unique values
0 missing
ARRnumeric9 unique values
0 missing
ATS1enumeric34 unique values
0 missing
ATS1inumeric30 unique values
0 missing
ATS1mnumeric33 unique values
0 missing
ATS1pnumeric33 unique values
0 missing
ATS1snumeric35 unique values
0 missing
ATS1vnumeric29 unique values
0 missing
ATS2enumeric34 unique values
0 missing
ATS2inumeric32 unique values
0 missing
ATS2mnumeric33 unique values
0 missing
ATS2pnumeric31 unique values
0 missing
ATS2snumeric38 unique values
0 missing
ATS2vnumeric32 unique values
0 missing
ATS3enumeric33 unique values
0 missing
ATS3inumeric35 unique values
0 missing
ATS3mnumeric36 unique values
0 missing
ATS3pnumeric35 unique values
0 missing
ATS3snumeric38 unique values
0 missing
ATS3vnumeric34 unique values
0 missing
ATS4enumeric38 unique values
0 missing
ATS4inumeric38 unique values
0 missing
ATS4mnumeric39 unique values
0 missing
ATS4pnumeric35 unique values
0 missing
ATS4snumeric38 unique values
0 missing
ATS4vnumeric39 unique values
0 missing
ATS5enumeric34 unique values
0 missing
ATS5inumeric39 unique values
0 missing
ATS5mnumeric37 unique values
0 missing
ATS5pnumeric40 unique values
0 missing
ATS5snumeric39 unique values
0 missing
ATS5vnumeric35 unique values
0 missing
ATS6enumeric37 unique values
0 missing
ATS6inumeric40 unique values
0 missing
ATS6mnumeric39 unique values
0 missing
ATS6pnumeric39 unique values
0 missing
ATS6snumeric38 unique values
0 missing
ATS6vnumeric39 unique values
0 missing
ATS7enumeric39 unique values
0 missing
ATS7inumeric39 unique values
0 missing
ATS7mnumeric40 unique values
0 missing
ATS7pnumeric40 unique values
0 missing
ATS7snumeric40 unique values
0 missing
ATS7vnumeric40 unique values
0 missing
ATS8enumeric37 unique values
0 missing
ATS8inumeric39 unique values
0 missing
ATS8mnumeric38 unique values
0 missing
ATS8pnumeric40 unique values
0 missing
ATS8snumeric38 unique values
0 missing
ATS8vnumeric40 unique values
0 missing
ATSC1enumeric31 unique values
0 missing
ATSC1inumeric34 unique values
0 missing
ATSC1mnumeric35 unique values
0 missing
ATSC1pnumeric35 unique values
0 missing
ATSC1snumeric38 unique values
0 missing
ATSC1vnumeric34 unique values
0 missing
ATSC2enumeric33 unique values
0 missing
ATSC2inumeric35 unique values
0 missing
ATSC2mnumeric36 unique values
0 missing
ATSC2pnumeric36 unique values
0 missing
ATSC2snumeric40 unique values
0 missing
ATSC2vnumeric36 unique values
0 missing
ATSC3enumeric38 unique values
0 missing
ATSC3inumeric36 unique values
0 missing
ATSC3mnumeric38 unique values
0 missing
ATSC3pnumeric38 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
40
Number of instances (rows) of the dataset.
NumberOfFeatures
117
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
116
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
2.93
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.63
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
0.44
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.38
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.6
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
0.27
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.98
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.15
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
12.66
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.58
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
118.27
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
2.05
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
99.15
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.04
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.81
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.85
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.07
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.95
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
60.72
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.53
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.67
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
1.63
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
1.19
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
8.09
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.13
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.23
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.08
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-CHEMBL3805
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3805
0 runs - estimation_procedure: 50 times Clustering
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