Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593

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: CHEMBL3593 (TID: 11231), and it has 126 rows and 62 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.

64 features

pXC50 (target)numeric113 unique values
0 missing
molecule_id (row identifier)nominal126 unique values
0 missing
MATS3snumeric84 unique values
0 missing
MATS3mnumeric79 unique values
0 missing
C.001numeric8 unique values
0 missing
P_VSA_LogP_1numeric20 unique values
0 missing
SpMin5_Bh.m.numeric67 unique values
0 missing
SsCH3numeric91 unique values
0 missing
nCpnumeric8 unique values
0 missing
SpMin7_Bh.v.numeric77 unique values
0 missing
NsCH3numeric8 unique values
0 missing
BIC4numeric66 unique values
0 missing
BIC5numeric64 unique values
0 missing
C.039numeric2 unique values
0 missing
ON0Vnumeric90 unique values
0 missing
SpMin5_Bh.e.numeric83 unique values
0 missing
P_VSA_MR_5numeric81 unique values
0 missing
SpMin7_Bh.p.numeric77 unique values
0 missing
Eig04_AEA.bo.numeric77 unique values
0 missing
GATS1enumeric93 unique values
0 missing
MATS3enumeric82 unique values
0 missing
SpMin5_Bh.p.numeric82 unique values
0 missing
SpMin5_Bh.v.numeric78 unique values
0 missing
CATS2D_02_LLnumeric23 unique values
0 missing
CATS2D_03_LLnumeric25 unique values
0 missing
GATS3snumeric101 unique values
0 missing
Eta_sh_pnumeric78 unique values
0 missing
ATSC1vnumeric103 unique values
0 missing
X5Anumeric29 unique values
0 missing
H.047numeric19 unique values
0 missing
Yindexnumeric74 unique values
0 missing
SsssNnumeric90 unique values
0 missing
SpMin7_Bh.e.numeric80 unique values
0 missing
SpMin7_Bh.i.numeric71 unique values
0 missing
Eta_C_Anumeric103 unique values
0 missing
Vindexnumeric60 unique values
0 missing
Xindexnumeric64 unique values
0 missing
ATSC2vnumeric105 unique values
0 missing
Eta_beta_Anumeric87 unique values
0 missing
nHnumeric24 unique values
0 missing
BIC1numeric76 unique values
0 missing
CIC1numeric94 unique values
0 missing
GNarnumeric57 unique values
0 missing
SpMin7_Bh.m.numeric69 unique values
0 missing
X0Anumeric44 unique values
0 missing
MCDnumeric47 unique values
0 missing
X2Anumeric41 unique values
0 missing
CATS2D_03_ALnumeric14 unique values
0 missing
CATS2D_07_ALnumeric11 unique values
0 missing
P_VSA_MR_1numeric35 unique values
0 missing
PW3numeric52 unique values
0 missing
PW5numeric39 unique values
0 missing
SIC1numeric78 unique values
0 missing
Eta_FL_Anumeric77 unique values
0 missing
ON1Vnumeric93 unique values
0 missing
P_VSA_e_1numeric28 unique values
0 missing
P_VSA_LogP_7numeric41 unique values
0 missing
P_VSA_m_1numeric28 unique values
0 missing
P_VSA_MR_6numeric79 unique values
0 missing
P_VSA_v_1numeric28 unique values
0 missing
Xunumeric82 unique values
0 missing
TPSA.Tot.numeric60 unique values
0 missing
X5solnumeric85 unique values
0 missing
P_VSA_s_2numeric35 unique values
0 missing

62 properties

126
Number of instances (rows) of the dataset.
64
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.
63
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.
0.51
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.65
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.
0.42
Mean skewness among attributes of the numeric type.
1.6
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
11.05
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.
0.44
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.22
Second quartile (Median) of standard deviation of attributes of the numeric type.
20.86
Maximum kurtosis among attributes of the numeric type.
-0.08
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
349.02
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.
2.05
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.
98.44
Percentage of numeric attributes.
11.8
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-1.74
Minimum skewness among attributes of the numeric type.
1.56
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
3.69
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.
1.2
Third quartile of skewness among attributes of the numeric type.
97.14
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.01
First quartile of kurtosis among attributes of the numeric type.
3.06
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.
0.54
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.88
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.
38.4
Mean of means among attributes of the numeric type.
-0.64
First quartile of skewness among attributes of the numeric type.
-0.04
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.09
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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