Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4106

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4106

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: CHEMBL4106 (TID: 17107), and it has 290 rows and 64 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.

66 features

pXC50 (target)numeric169 unique values
0 missing
molecule_id (row identifier)nominal290 unique values
0 missing
SsNH2numeric67 unique values
0 missing
ARRnumeric78 unique values
0 missing
CATS2D_09_AAnumeric7 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
NsNH2numeric3 unique values
0 missing
BIC5numeric80 unique values
0 missing
PCRnumeric120 unique values
0 missing
BIC4numeric93 unique values
0 missing
CATS2D_09_PLnumeric6 unique values
0 missing
GATS7inumeric188 unique values
0 missing
SIC5numeric91 unique values
0 missing
CATS2D_08_PLnumeric5 unique values
0 missing
CATS2D_06_APnumeric3 unique values
0 missing
N.066numeric2 unique values
0 missing
nRNH2numeric2 unique values
0 missing
CATS2D_09_DAnumeric8 unique values
0 missing
NssNHnumeric8 unique values
0 missing
SssNHnumeric262 unique values
0 missing
X2Anumeric50 unique values
0 missing
DBInumeric68 unique values
0 missing
SpMax1_Bh.v.numeric104 unique values
0 missing
IC2numeric230 unique values
0 missing
CATS2D_04_DLnumeric16 unique values
0 missing
SIC1numeric141 unique values
0 missing
CATS2D_09_APnumeric3 unique values
0 missing
SIC3numeric120 unique values
0 missing
GGI3numeric83 unique values
0 missing
BIC1numeric129 unique values
0 missing
SpMax1_Bh.e.numeric122 unique values
0 missing
BIC3numeric112 unique values
0 missing
CIC1numeric231 unique values
0 missing
Eta_beta_Anumeric150 unique values
0 missing
Eta_betaP_Anumeric128 unique values
0 missing
nABnumeric13 unique values
0 missing
piIDnumeric187 unique values
0 missing
piPC05numeric188 unique values
0 missing
piPC08numeric205 unique values
0 missing
piPC09numeric203 unique values
0 missing
IC1numeric229 unique values
0 missing
nBnznumeric6 unique values
0 missing
nCarnumeric15 unique values
0 missing
nCb.numeric6 unique values
0 missing
P_VSA_MR_6numeric149 unique values
0 missing
SpMax1_Bh.p.numeric115 unique values
0 missing
P_VSA_MR_7numeric28 unique values
0 missing
H.053numeric5 unique values
0 missing
X0Anumeric70 unique values
0 missing
SIC2numeric142 unique values
0 missing
MATS4enumeric149 unique values
0 missing
MATS4vnumeric141 unique values
0 missing
IC3numeric213 unique values
0 missing
GATS4vnumeric168 unique values
0 missing
Eta_Bnumeric154 unique values
0 missing
piPC10numeric204 unique values
0 missing
SM06_EA.bo.numeric211 unique values
0 missing
HNarnumeric144 unique values
0 missing
nBMnumeric25 unique values
0 missing
nCsp2numeric22 unique values
0 missing
piPC06numeric193 unique values
0 missing
Ucnumeric25 unique values
0 missing
JGI1numeric107 unique values
0 missing
Eta_betaPnumeric42 unique values
0 missing

62 properties

290
Number of instances (rows) of the dataset.
66
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
65
Number of numeric attributes.
1
Number of nominal attributes.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
0.23
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.3
Second quartile (Median) of kurtosis among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
0.39
Mean skewness among attributes of the numeric type.
1.2
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
1.68
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.37
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.06
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.47
Second quartile (Median) of standard deviation of attributes of the numeric type.
7.98
Maximum kurtosis among attributes of the numeric type.
-0.05
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
78.68
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
1.02
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
98.48
Percentage of numeric attributes.
5.53
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.25
Minimum skewness among attributes of the numeric type.
1.52
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
2.8
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.21
Third quartile of skewness among attributes of the numeric type.
36.53
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.46
First quartile of kurtosis among attributes of the numeric type.
1.09
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.49
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.7
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
4.39
Mean of means among attributes of the numeric type.
-0.38
First quartile of skewness among attributes of the numeric type.
0.01
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.07
First quartile of standard deviation of attributes of the numeric type.

12 tasks

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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