Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396

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: CHEMBL3396 (TID: 12026), and it has 24 rows and 177 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.

179 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal24 unique values
0 missing
CIC4numeric20 unique values
0 missing
CIC5numeric20 unique values
0 missing
MATS3snumeric20 unique values
0 missing
Psi_e_Anumeric20 unique values
0 missing
Psi_i_Anumeric20 unique values
0 missing
SdsCHnumeric18 unique values
0 missing
AMWnumeric20 unique values
0 missing
Eta_epsi_Anumeric19 unique values
0 missing
GATS3snumeric21 unique values
0 missing
H.numeric16 unique values
0 missing
Menumeric16 unique values
0 missing
O.numeric18 unique values
0 missing
MAXDNnumeric20 unique values
0 missing
SdssCnumeric20 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
Eta_F_Anumeric20 unique values
0 missing
MAXDPnumeric21 unique values
0 missing
SpMin3_Bh.v.numeric13 unique values
0 missing
SsFnumeric20 unique values
0 missing
C.002numeric6 unique values
0 missing
SsssNnumeric19 unique values
0 missing
GATS1snumeric18 unique values
0 missing
SpMin2_Bh.s.numeric12 unique values
0 missing
GATS8snumeric21 unique values
0 missing
JGI3numeric10 unique values
0 missing
SpMax2_Bh.p.numeric16 unique values
0 missing
ATSC1snumeric21 unique values
0 missing
MATS1snumeric18 unique values
0 missing
GATS6snumeric21 unique values
0 missing
SIC4numeric17 unique values
0 missing
SIC5numeric17 unique values
0 missing
SdsNnumeric16 unique values
0 missing
BLTA96numeric19 unique values
0 missing
BLTD48numeric19 unique values
0 missing
BLTF96numeric19 unique values
0 missing
CIC3numeric20 unique values
0 missing
MLOGPnumeric19 unique values
0 missing
MLOGP2numeric19 unique values
0 missing
NNRSnumeric6 unique values
0 missing
RCInumeric6 unique values
0 missing
RFDnumeric6 unique values
0 missing
SpMaxA_EA.dm.numeric13 unique values
0 missing
MATS4mnumeric19 unique values
0 missing
SssCH2numeric21 unique values
0 missing
MATS8pnumeric21 unique values
0 missing
MATS8vnumeric20 unique values
0 missing
ATSC2inumeric20 unique values
0 missing
ATSC3inumeric21 unique values
0 missing
ATSC4inumeric21 unique values
0 missing
ATSC5inumeric21 unique values
0 missing
BLInumeric20 unique values
0 missing
Eta_FL_Anumeric17 unique values
0 missing
GATS4pnumeric18 unique values
0 missing
MATS4pnumeric19 unique values
0 missing
MATS4vnumeric21 unique values
0 missing
nCsnumeric8 unique values
0 missing
P_VSA_LogP_2numeric17 unique values
0 missing
SIC3numeric16 unique values
0 missing
SpMin8_Bh.s.numeric15 unique values
0 missing
BIC2numeric20 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_06_LLnumeric8 unique values
0 missing
CATS2D_09_LLnumeric8 unique values
0 missing
Eig02_AEA.ed.numeric11 unique values
0 missing
Eig02_EA.ed.numeric12 unique values
0 missing
Eig02_EA.ri.numeric14 unique values
0 missing
Eig03_AEA.ed.numeric10 unique values
0 missing
Eig03_EA.ed.numeric14 unique values
0 missing
GATS4vnumeric19 unique values
0 missing
SIC2numeric18 unique values
0 missing
SM11_AEA.dm.numeric12 unique values
0 missing
SM12_AEA.dm.numeric14 unique values
0 missing
SpMax3_Bh.i.numeric20 unique values
0 missing
SpMax5_Bh.m.numeric21 unique values
0 missing
SpMax5_Bh.p.numeric18 unique values
0 missing
SpMax5_Bh.v.numeric18 unique values
0 missing
SpMin2_Bh.m.numeric12 unique values
0 missing
SpMin3_Bh.m.numeric11 unique values
0 missing
SpMin3_Bh.p.numeric14 unique values
0 missing
SRW09numeric8 unique values
0 missing
nCrsnumeric7 unique values
0 missing
SpDiam_AEA.bo.numeric14 unique values
0 missing
Eta_alpha_Anumeric16 unique values
0 missing
X1Avnumeric17 unique values
0 missing
AACnumeric20 unique values
0 missing
BIC0numeric18 unique values
0 missing
GATS3enumeric21 unique values
0 missing
IC0numeric20 unique values
0 missing
MATS1mnumeric16 unique values
0 missing
GATS2vnumeric18 unique values
0 missing
GATS5mnumeric21 unique values
0 missing
GATS6enumeric21 unique values
0 missing
GATS8pnumeric18 unique values
0 missing
SpMax2_Bh.e.numeric15 unique values
0 missing
MATS4inumeric20 unique values
0 missing
NssCH2numeric8 unique values
0 missing
SpMin6_Bh.s.numeric16 unique values
0 missing
X2Avnumeric12 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CIC2numeric20 unique values
0 missing
GATS5snumeric21 unique values
0 missing
MATS4snumeric20 unique values
0 missing
MATS5mnumeric21 unique values
0 missing
MPC06numeric15 unique values
0 missing
MPC07numeric16 unique values
0 missing
MPC08numeric16 unique values
0 missing
MPC09numeric17 unique values
0 missing
MWC10numeric16 unique values
0 missing
SpMax5_Bh.e.numeric16 unique values
0 missing
SpMin3_Bh.e.numeric14 unique values
0 missing
GATS2mnumeric19 unique values
0 missing
GATS8vnumeric21 unique values
0 missing
SpMax4_Bh.i.numeric21 unique values
0 missing
Hynumeric18 unique values
0 missing
SM10_EAnumeric17 unique values
0 missing
SM10_EA.ri.numeric20 unique values
0 missing
SpMax2_Bh.i.numeric15 unique values
0 missing
SpMax5_Bh.i.numeric18 unique values
0 missing
SpMin2_Bh.v.numeric17 unique values
0 missing
SaaNnumeric20 unique values
0 missing
ATSC1inumeric21 unique values
0 missing
MPC10numeric17 unique values
0 missing
SpMax4_Bh.e.numeric19 unique values
0 missing
SpMax1_Bh.i.numeric17 unique values
0 missing
AECCnumeric17 unique values
0 missing
ALOGPnumeric21 unique values
0 missing
ALOGP2numeric21 unique values
0 missing
AMRnumeric21 unique values
0 missing
ARRnumeric16 unique values
0 missing
ATS1enumeric19 unique values
0 missing
ATS1inumeric21 unique values
0 missing
ATS1mnumeric20 unique values
0 missing
ATS1pnumeric21 unique values
0 missing
ATS1snumeric21 unique values
0 missing
ATS1vnumeric21 unique values
0 missing
ATS2enumeric21 unique values
0 missing
ATS2inumeric21 unique values
0 missing
ATS2mnumeric21 unique values
0 missing
ATS2pnumeric21 unique values
0 missing
ATS2snumeric21 unique values
0 missing
ATS2vnumeric21 unique values
0 missing
ATS3enumeric20 unique values
0 missing
ATS3inumeric21 unique values
0 missing
ATS3mnumeric18 unique values
0 missing
ATS3pnumeric21 unique values
0 missing
ATS3snumeric21 unique values
0 missing
ATS3vnumeric21 unique values
0 missing
ATS4enumeric21 unique values
0 missing
ATS4inumeric21 unique values
0 missing
ATS4mnumeric20 unique values
0 missing
ATS4pnumeric21 unique values
0 missing
ATS4snumeric21 unique values
0 missing
ATS4vnumeric21 unique values
0 missing
ATS5enumeric21 unique values
0 missing
ATS5inumeric21 unique values
0 missing
ATS5mnumeric21 unique values
0 missing
ATS5pnumeric21 unique values
0 missing
ATS5snumeric19 unique values
0 missing
ATS5vnumeric20 unique values
0 missing
ATS6enumeric21 unique values
0 missing
ATS6inumeric21 unique values
0 missing
ATS6mnumeric21 unique values
0 missing
ATS6pnumeric19 unique values
0 missing
ATS6snumeric20 unique values
0 missing
ATS6vnumeric21 unique values
0 missing
ATS7enumeric21 unique values
0 missing
ATS7inumeric21 unique values
0 missing
ATS7mnumeric20 unique values
0 missing
ATS7pnumeric20 unique values
0 missing
ATS7snumeric21 unique values
0 missing
ATS7vnumeric21 unique values
0 missing
ATS8enumeric21 unique values
0 missing
ATS8inumeric20 unique values
0 missing
ATS8mnumeric21 unique values
0 missing
ATS8pnumeric21 unique values
0 missing
ATS8snumeric21 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
24
Number of instances (rows) of the dataset.
NumberOfFeatures
179
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
178
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.54
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.28
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
16.09
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.49
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.32
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
0.99
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
1.84
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
4.75
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.08
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.07
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.6
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
0.84
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
7.46
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.22
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.74
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.76
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
-0.29
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.89
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.17
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
22.48
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.49
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
121.47
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
2.87
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
99.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.17
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.69
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3396
0 runs - estimation_procedure: 50 times Clustering
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