Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL340

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL340

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL340 (TID: 17045), and it has 3649 rows and 142 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.

144 features

pXC50 (target)numeric780 unique values
0 missing
molecule_id (row identifier)nominal3649 unique values
0 missing
C.042numeric3 unique values
0 missing
H.049numeric7 unique values
0 missing
nROCONnumeric4 unique values
0 missing
C.008numeric14 unique values
0 missing
SpDiam_EA.dm.numeric353 unique values
0 missing
P_VSA_i_3numeric1675 unique values
0 missing
DLS_consnumeric61 unique values
0 missing
SM09_EA.dm.numeric502 unique values
0 missing
CMC.80numeric2 unique values
0 missing
SM03_EA.dm.numeric275 unique values
0 missing
ATS8inumeric1706 unique values
0 missing
ZM1Madnumeric3215 unique values
0 missing
ATS7mnumeric1606 unique values
0 missing
Eig03_EA.bo.numeric1030 unique values
0 missing
SM13_AEA.ri.numeric1030 unique values
0 missing
ATS6mnumeric1467 unique values
0 missing
SpMax7_Bh.m.numeric966 unique values
0 missing
SpMax1_Bh.m.numeric502 unique values
0 missing
nCsp2numeric35 unique values
0 missing
ATS8mnumeric1721 unique values
0 missing
ATS1mnumeric1011 unique values
0 missing
SpMin6_Bh.e.numeric777 unique values
0 missing
DLS_03numeric5 unique values
0 missing
ATS2mnumeric1096 unique values
0 missing
P_VSA_MR_5numeric2564 unique values
0 missing
X2solnumeric2503 unique values
0 missing
CATS2D_08_LLnumeric40 unique values
0 missing
SpMax7_Bh.v.numeric875 unique values
0 missing
SpMax7_Bh.p.numeric861 unique values
0 missing
O.057numeric6 unique values
0 missing
SpDiam_EA.ed.numeric1701 unique values
0 missing
ATS5mnumeric1375 unique values
0 missing
SpMax7_Bh.i.numeric859 unique values
0 missing
X2vnumeric2855 unique values
0 missing
SpMin8_Bh.i.numeric826 unique values
0 missing
DLS_07numeric3 unique values
0 missing
ZM2Madnumeric3383 unique values
0 missing
SM14_EA.dm.numeric769 unique values
0 missing
AMRnumeric3288 unique values
0 missing
Infective.80numeric2 unique values
0 missing
MWnumeric2701 unique values
0 missing
X1solnumeric2185 unique values
0 missing
GGI10numeric552 unique values
0 missing
P_VSA_p_2numeric1599 unique values
0 missing
SpMax7_Bh.e.numeric883 unique values
0 missing
SpMin6_Bh.p.numeric780 unique values
0 missing
X4solnumeric2469 unique values
0 missing
SpMax5_Bh.i.numeric829 unique values
0 missing
ATS8vnumeric1670 unique values
0 missing
Eig15_AEA.dm.numeric1516 unique values
0 missing
ATS8pnumeric1687 unique values
0 missing
ATS6vnumeric1409 unique values
0 missing
Eig03_EA.dm.numeric282 unique values
0 missing
Eig01_EA.dm.numeric256 unique values
0 missing
SpMax_EA.dm.numeric256 unique values
0 missing
ATSC7enumeric1388 unique values
0 missing
SpMin6_Bh.v.numeric751 unique values
0 missing
SM13_EA.dm.numeric435 unique values
0 missing
X1vnumeric2886 unique values
0 missing
Neoplastic.80numeric2 unique values
0 missing
ATSC3mnumeric3333 unique values
0 missing
Eta_alphanumeric1449 unique values
0 missing
X0solnumeric1571 unique values
0 missing
ATS7snumeric1666 unique values
0 missing
nThiazolesnumeric5 unique values
0 missing
CATS2D_07_LLnumeric39 unique values
0 missing
ATSC6mnumeric3412 unique values
0 missing
VvdwMGnumeric2516 unique values
0 missing
Vxnumeric2516 unique values
0 missing
ATS6pnumeric1433 unique values
0 missing
SpMaxA_EA.ri.numeric178 unique values
0 missing
ATS7pnumeric1567 unique values
0 missing
RBNnumeric25 unique values
0 missing
Eig12_AEA.dm.numeric1462 unique values
0 missing
Chi1_EA.ri.numeric3122 unique values
0 missing
nHnumeric68 unique values
0 missing
X0vnumeric2881 unique values
0 missing
ATSC7vnumeric3272 unique values
0 missing
ATSC6pnumeric3192 unique values
0 missing
nOnumeric19 unique values
0 missing
P_VSA_p_3numeric3105 unique values
0 missing
P_VSA_v_3numeric3106 unique values
0 missing
ATSC2mnumeric3112 unique values
0 missing
SpMin7_Bh.e.numeric799 unique values
0 missing
RDSQnumeric2826 unique values
0 missing
SpMax4_Bh.m.numeric776 unique values
0 missing
SpMax5_Bh.m.numeric906 unique values
0 missing
P_VSA_s_4numeric1883 unique values
0 missing
VvdwZAZnumeric2890 unique values
0 missing
Eig10_AEA.dm.numeric1425 unique values
0 missing
ATSC8pnumeric3197 unique values
0 missing
SpAD_AEA.dm.numeric3116 unique values
0 missing
CENTnumeric1945 unique values
0 missing
SpMin7_Bh.i.numeric796 unique values
0 missing
SpMin7_Bh.s.numeric846 unique values
0 missing
HDcpxnumeric357 unique values
0 missing
Chi0_EA.ri.numeric3133 unique values
0 missing
Spnumeric2438 unique values
0 missing
ATS5vnumeric1342 unique values
0 missing
ATSC5mnumeric3399 unique values
0 missing
ATS7inumeric1585 unique values
0 missing
ATS1pnumeric1009 unique values
0 missing
Eig06_AEA.ri.numeric1254 unique values
0 missing
ATS1vnumeric1006 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
X2numeric2502 unique values
0 missing
SpMax3_Bh.p.numeric590 unique values
0 missing
ATS3mnumeric1182 unique values
0 missing
X3numeric2448 unique values
0 missing
IDDMnumeric636 unique values
0 missing
IACnumeric2596 unique values
0 missing
TIC0numeric2596 unique values
0 missing
SpAD_AEA.ri.numeric3343 unique values
0 missing
Chi1_AEA.bo.numeric2326 unique values
0 missing
Chi1_AEA.dm.numeric2326 unique values
0 missing
Chi1_AEA.ed.numeric2326 unique values
0 missing
Chi1_AEA.ri.numeric2326 unique values
0 missing
Chi1_EAnumeric2326 unique values
0 missing
Svnumeric2753 unique values
0 missing
Eig02_AEA.bo.numeric757 unique values
0 missing
Chi0_AEA.bo.numeric1929 unique values
0 missing
Chi0_AEA.dm.numeric1929 unique values
0 missing
Chi0_AEA.ed.numeric1929 unique values
0 missing
Chi0_AEA.ri.numeric1929 unique values
0 missing
Chi0_EAnumeric1929 unique values
0 missing
X1numeric2077 unique values
0 missing
ZM1MulPernumeric3388 unique values
0 missing
Eta_Cnumeric3364 unique values
0 missing
ATSC2enumeric1042 unique values
0 missing
P_VSA_m_2numeric3121 unique values
0 missing
Psi_i_0numeric2907 unique values
0 missing
ATSC4mnumeric3391 unique values
0 missing
IVDMnumeric780 unique values
0 missing
ZM1Vnumeric356 unique values
0 missing
ATSC8enumeric1413 unique values
0 missing
Eig09_EAnumeric1169 unique values
0 missing
SM03_AEA.dm.numeric1169 unique values
0 missing
SpMax8_Bh.m.numeric978 unique values
0 missing
nBMnumeric40 unique values
0 missing
Ucnumeric40 unique values
0 missing
ATS5enumeric1409 unique values
0 missing
ATS5pnumeric1342 unique values
0 missing

62 properties

3649
Number of instances (rows) of the dataset.
144
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.
143
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
2.76
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
4.84
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.
56.44
Mean of means among attributes of the numeric type.
-0.98
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.39
First quartile of standard deviation of attributes of the numeric type.
0.31
Average class difference between consecutive instances.
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.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
3.15
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.04
Number of attributes divided by the number of instances.
0.31
Mean skewness among attributes of the numeric type.
4.92
Second quartile (Median) of means 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.
24.84
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.58
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.98
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
48
Maximum kurtosis among attributes of the numeric type.
0.06
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
2143.99
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.
5.75
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.
99.31
Percentage of numeric attributes.
21.41
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.75
Minimum skewness among attributes of the numeric type.
0.69
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
5.97
Maximum skewness among attributes of the numeric type.
0.03
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.99
Third quartile of skewness among attributes of the numeric type.
1725.49
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
2.16
First quartile of kurtosis among attributes of the numeric type.
6.02
Third 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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