Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1667669 (TID: 103861), and it has 13 rows and 162 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.

164 features

pXC50 (target)numeric6 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
ATSC1pnumeric12 unique values
0 missing
ATSC1vnumeric12 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATSC6vnumeric12 unique values
0 missing
ATSC7pnumeric12 unique values
0 missing
ATSC7vnumeric12 unique values
0 missing
CIC0numeric12 unique values
0 missing
GATS2snumeric11 unique values
0 missing
GATS6inumeric12 unique values
0 missing
MATS8snumeric12 unique values
0 missing
nHnumeric10 unique values
0 missing
SpMin8_Bh.m.numeric9 unique values
0 missing
SssOnumeric12 unique values
0 missing
ATSC1mnumeric12 unique values
0 missing
ATSC2mnumeric12 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
ATSC3pnumeric12 unique values
0 missing
ATSC3vnumeric12 unique values
0 missing
ATSC4mnumeric12 unique values
0 missing
ATSC4pnumeric12 unique values
0 missing
ATSC4vnumeric12 unique values
0 missing
ATSC5mnumeric12 unique values
0 missing
ATSC5pnumeric12 unique values
0 missing
ATSC5vnumeric12 unique values
0 missing
ATSC6mnumeric12 unique values
0 missing
ATSC6pnumeric12 unique values
0 missing
ATSC8pnumeric12 unique values
0 missing
ATSC8vnumeric12 unique values
0 missing
BIC4numeric9 unique values
0 missing
BIC5numeric10 unique values
0 missing
C.025numeric3 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_07_LLnumeric6 unique values
0 missing
GATS7inumeric10 unique values
0 missing
GATS8inumeric10 unique values
0 missing
JGI2numeric10 unique values
0 missing
MATS3vnumeric12 unique values
0 missing
MATS8inumeric10 unique values
0 missing
P_VSA_MR_6numeric12 unique values
0 missing
SaasCnumeric12 unique values
0 missing
SIC5numeric10 unique values
0 missing
SpMax3_Bh.e.numeric12 unique values
0 missing
SpMax3_Bh.i.numeric12 unique values
0 missing
SpMax3_Bh.p.numeric12 unique values
0 missing
SpMax3_Bh.v.numeric12 unique values
0 missing
SpMax4_Bh.v.numeric12 unique values
0 missing
SpMin3_Bh.e.numeric9 unique values
0 missing
SpMin3_Bh.i.numeric11 unique values
0 missing
SpMin3_Bh.v.numeric11 unique values
0 missing
SpMin7_Bh.m.numeric9 unique values
0 missing
Vindexnumeric11 unique values
0 missing
X2vnumeric12 unique values
0 missing
Xindexnumeric11 unique values
0 missing
Yindexnumeric11 unique values
0 missing
GGI7numeric12 unique values
0 missing
IC3numeric10 unique values
0 missing
IC4numeric10 unique values
0 missing
IC5numeric10 unique values
0 missing
H.047numeric10 unique values
0 missing
MATS7inumeric10 unique values
0 missing
CATS2D_05_ALnumeric8 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS7enumeric12 unique values
0 missing
BIC3numeric10 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CIC3numeric10 unique values
0 missing
CIC4numeric10 unique values
0 missing
CIC5numeric10 unique values
0 missing
MATS7pnumeric12 unique values
0 missing
SIC3numeric10 unique values
0 missing
SIC4numeric10 unique values
0 missing
SpMax2_Bh.p.numeric9 unique values
0 missing
SpMax2_Bh.v.numeric11 unique values
0 missing
SpMin2_Bh.e.numeric9 unique values
0 missing
SpMin2_Bh.i.numeric8 unique values
0 missing
TIC4numeric10 unique values
0 missing
ATS3snumeric12 unique values
0 missing
ATS7inumeric11 unique values
0 missing
Eig03_EA.ri.numeric12 unique values
0 missing
P_VSA_i_3numeric12 unique values
0 missing
GATS2enumeric12 unique values
0 missing
GATS5vnumeric12 unique values
0 missing
MATS5vnumeric12 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
ATS1inumeric8 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
ATS2enumeric12 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3pnumeric12 unique values
0 missing
ATS4pnumeric12 unique values
0 missing
ATS5enumeric12 unique values
0 missing
ATS5inumeric10 unique values
0 missing
ATS7pnumeric12 unique values
0 missing
ATS8pnumeric12 unique values
0 missing
ATS8vnumeric12 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATSC3inumeric11 unique values
0 missing
ATSC4inumeric12 unique values
0 missing
ATSC5inumeric12 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC8inumeric12 unique values
0 missing
nBTnumeric8 unique values
0 missing
nCnumeric6 unique values
0 missing
P_VSA_e_2numeric10 unique values
0 missing
P_VSA_i_2numeric10 unique values
0 missing
P_VSA_LogP_3numeric8 unique values
0 missing
P_VSA_m_2numeric12 unique values
0 missing
P_VSA_p_3numeric10 unique values
0 missing
P_VSA_v_3numeric10 unique values
0 missing
S3Knumeric12 unique values
0 missing
Senumeric12 unique values
0 missing
Spnumeric12 unique values
0 missing
SpMax8_Bh.e.numeric9 unique values
0 missing
SpMax8_Bh.i.numeric10 unique values
0 missing
SpMax8_Bh.m.numeric8 unique values
0 missing
SpMax8_Bh.p.numeric9 unique values
0 missing
SpMax8_Bh.v.numeric10 unique values
0 missing
SpMin4_Bh.e.numeric8 unique values
0 missing
SpMin4_Bh.i.numeric11 unique values
0 missing
SpMin4_Bh.s.numeric5 unique values
0 missing
SpMin4_Bh.v.numeric8 unique values
0 missing
SpMin5_Bh.s.numeric8 unique values
0 missing
SpMin8_Bh.e.numeric8 unique values
0 missing
SpMin8_Bh.i.numeric9 unique values
0 missing
SpMin8_Bh.p.numeric11 unique values
0 missing
SpMin8_Bh.s.numeric7 unique values
0 missing
SpMin8_Bh.v.numeric9 unique values
0 missing
X1vnumeric12 unique values
0 missing
AECCnumeric12 unique values
0 missing
ATS1mnumeric12 unique values
0 missing
ATS2mnumeric12 unique values
0 missing
ATS3mnumeric12 unique values
0 missing
ATS4mnumeric12 unique values
0 missing
ATS4snumeric12 unique values
0 missing
ATS5mnumeric12 unique values
0 missing
ATS5snumeric12 unique values
0 missing
ATS6mnumeric12 unique values
0 missing
ATS8mnumeric12 unique values
0 missing
ATS8snumeric12 unique values
0 missing
C.002numeric4 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CSInumeric12 unique values
0 missing
DECCnumeric12 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
ECCnumeric11 unique values
0 missing
Eig04_AEA.bo.numeric12 unique values
0 missing
Eig04_AEA.dm.numeric12 unique values
0 missing
Eig04_AEA.ri.numeric12 unique values
0 missing
Eig04_EAnumeric12 unique values
0 missing
Eig04_EA.bo.numeric11 unique values
0 missing
Eig04_EA.ed.numeric11 unique values
0 missing
Eig04_EA.ri.numeric11 unique values
0 missing
Eig05_AEA.bo.numeric11 unique values
0 missing
Eig05_AEA.dm.numeric12 unique values
0 missing
Eig05_AEA.ed.numeric9 unique values
0 missing
Eig05_EA.bo.numeric10 unique values
0 missing
Eig07_AEA.bo.numeric12 unique values
0 missing
Eig08_AEA.bo.numeric12 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
13
Number of instances (rows) of the dataset.
NumberOfFeatures
164
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
163
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
12.62
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.97
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
-0.36
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.79
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
6.32
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
-0.54
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.36
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.3
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
9.87
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
725
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
-0.23
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
99.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.89
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.45
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3
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
-0.25
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
290.46
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.41
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.63
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
1.47
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
-0.62
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
21.84
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.78
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.71
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.19
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-CHEMBL1667669
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667669
0 runs - estimation_procedure: 50 times Clustering
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