Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4438

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4438

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: CHEMBL4438 (TID: 12999), and it has 21 rows and 186 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.

188 features

pXC50 (target)numeric21 unique values
0 missing
molecule_id (row identifier)nominal21 unique values
0 missing
CATS2D_07_LLnumeric11 unique values
0 missing
Eta_betaS_Anumeric16 unique values
0 missing
GATS5inumeric16 unique values
0 missing
H.046numeric8 unique values
0 missing
P_VSA_MR_1numeric15 unique values
0 missing
PW4numeric14 unique values
0 missing
PW5numeric12 unique values
0 missing
RBNnumeric14 unique values
0 missing
S3Knumeric16 unique values
0 missing
SdOnumeric17 unique values
0 missing
SpMAD_AEA.ri.numeric16 unique values
0 missing
SpMAD_EAnumeric16 unique values
0 missing
X1Anumeric14 unique values
0 missing
X2Anumeric15 unique values
0 missing
X3Anumeric15 unique values
0 missing
X4Anumeric15 unique values
0 missing
ATSC6enumeric17 unique values
0 missing
CATS2D_01_LLnumeric10 unique values
0 missing
CATS2D_02_LLnumeric10 unique values
0 missing
Eta_betanumeric17 unique values
0 missing
piPC03numeric16 unique values
0 missing
P_VSA_e_2numeric17 unique values
0 missing
P_VSA_i_2numeric17 unique values
0 missing
P_VSA_m_2numeric17 unique values
0 missing
P_VSA_p_3numeric17 unique values
0 missing
P_VSA_v_3numeric17 unique values
0 missing
SM04_EA.bo.numeric15 unique values
0 missing
VARnumeric16 unique values
0 missing
ATS1snumeric17 unique values
0 missing
ATS4snumeric17 unique values
0 missing
ATS5enumeric17 unique values
0 missing
ATS5inumeric17 unique values
0 missing
ATS5snumeric16 unique values
0 missing
ATS6snumeric17 unique values
0 missing
ATS7snumeric16 unique values
0 missing
ATS8pnumeric16 unique values
0 missing
ATS8snumeric16 unique values
0 missing
ATS8vnumeric16 unique values
0 missing
ATSC1snumeric17 unique values
0 missing
ATSC2enumeric17 unique values
0 missing
ATSC2snumeric17 unique values
0 missing
ATSC4enumeric17 unique values
0 missing
ATSC4snumeric17 unique values
0 missing
ATSC5enumeric17 unique values
0 missing
ATSC5mnumeric17 unique values
0 missing
ATSC5snumeric17 unique values
0 missing
ATSC6snumeric17 unique values
0 missing
ATSC7enumeric16 unique values
0 missing
ATSC7snumeric16 unique values
0 missing
ATSC8enumeric16 unique values
0 missing
ATSC8snumeric16 unique values
0 missing
BACnumeric13 unique values
0 missing
C.001numeric6 unique values
0 missing
C.003numeric5 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_02_DAnumeric7 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
CATS2D_03_LLnumeric12 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
CATS2D_04_DLnumeric8 unique values
0 missing
CATS2D_05_AAnumeric7 unique values
0 missing
CATS2D_05_ALnumeric13 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_06_AAnumeric5 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
CATS2D_07_AAnumeric6 unique values
0 missing
CATS2D_07_DAnumeric7 unique values
0 missing
CATS2D_08_LLnumeric10 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_LLnumeric9 unique values
0 missing
DBInumeric16 unique values
0 missing
DELSnumeric17 unique values
0 missing
DLS_06numeric4 unique values
0 missing
DLS_07numeric3 unique values
0 missing
DLS_consnumeric8 unique values
0 missing
Eig06_AEA.dm.numeric15 unique values
0 missing
Eig07_AEA.dm.numeric14 unique values
0 missing
Eig08_AEA.dm.numeric15 unique values
0 missing
Eig09_AEA.dm.numeric13 unique values
0 missing
Eig09_EA.bo.numeric13 unique values
0 missing
Eig10_AEA.dm.numeric15 unique values
0 missing
Eta_Fnumeric17 unique values
0 missing
GATS8pnumeric14 unique values
0 missing
GGI10numeric12 unique values
0 missing
GGI3numeric12 unique values
0 missing
GGI8numeric12 unique values
0 missing
GGI9numeric12 unique values
0 missing
GNarnumeric16 unique values
0 missing
HNarnumeric16 unique values
0 missing
Hynumeric17 unique values
0 missing
IDDEnumeric16 unique values
0 missing
LOCnumeric16 unique values
0 missing
MAXDNnumeric17 unique values
0 missing
MAXDPnumeric16 unique values
0 missing
MCDnumeric15 unique values
0 missing
nCconjnumeric6 unique values
0 missing
nCpnumeric7 unique values
0 missing
nDBnumeric8 unique values
0 missing
NdssCnumeric6 unique values
0 missing
nHAccnumeric10 unique values
0 missing
nHetnumeric11 unique values
0 missing
NsCH3numeric8 unique values
0 missing
ON0numeric16 unique values
0 missing
ON0Vnumeric16 unique values
0 missing
ON1numeric16 unique values
0 missing
PHInumeric16 unique values
0 missing
Psi_i_snumeric16 unique values
0 missing
P_VSA_e_5numeric10 unique values
0 missing
P_VSA_m_3numeric11 unique values
0 missing
P_VSA_p_2numeric12 unique values
0 missing
P_VSA_s_3numeric16 unique values
0 missing
P_VSA_s_6numeric12 unique values
0 missing
P_VSA_v_2numeric12 unique values
0 missing
RBFnumeric15 unique values
0 missing
Rbridnumeric4 unique values
0 missing
RCInumeric10 unique values
0 missing
RFDnumeric5 unique values
0 missing
S1Knumeric16 unique values
0 missing
S2Knumeric16 unique values
0 missing
SAaccnumeric12 unique values
0 missing
SAtotnumeric17 unique values
0 missing
SPInumeric16 unique values
0 missing
SpMax3_Bh.s.numeric10 unique values
0 missing
SpMax4_Bh.s.numeric12 unique values
0 missing
SpMax5_Bh.s.numeric15 unique values
0 missing
SpMax6_Bh.s.numeric15 unique values
0 missing
SpMax7_Bh.s.numeric13 unique values
0 missing
SpMax8_Bh.s.numeric14 unique values
0 missing
SpMin5_Bh.e.numeric13 unique values
0 missing
SpMin5_Bh.i.numeric13 unique values
0 missing
SpMin5_Bh.p.numeric14 unique values
0 missing
SpMin6_Bh.e.numeric14 unique values
0 missing
SpMin6_Bh.i.numeric14 unique values
0 missing
SpMin6_Bh.m.numeric14 unique values
0 missing
SpMin6_Bh.p.numeric16 unique values
0 missing
SpMin6_Bh.v.numeric15 unique values
0 missing
SsCH3numeric16 unique values
0 missing
SsssCHnumeric15 unique values
0 missing
TIEnumeric17 unique values
0 missing
TPSA.NO.numeric12 unique values
0 missing
TPSA.Tot.numeric13 unique values
0 missing
Uindexnumeric16 unique values
0 missing
VvdwMGnumeric17 unique values
0 missing
VvdwZAZnumeric17 unique values
0 missing
Vxnumeric17 unique values
0 missing
X0numeric16 unique values
0 missing
X0Anumeric14 unique values
0 missing
X0solnumeric16 unique values
0 missing
X5Anumeric12 unique values
0 missing
ZM1Kupnumeric17 unique values
0 missing
ZM1MulPernumeric17 unique values
0 missing
ZM1Vnumeric17 unique values
0 missing
AECCnumeric16 unique values
0 missing
AMRnumeric15 unique values
0 missing
ATS1enumeric17 unique values
0 missing
ATS1inumeric17 unique values
0 missing
ATS1mnumeric17 unique values
0 missing
ATS1pnumeric16 unique values
0 missing
ATS1vnumeric17 unique values
0 missing
ATS2enumeric17 unique values
0 missing
ATS2inumeric17 unique values
0 missing
ATS2mnumeric17 unique values
0 missing
ATS2pnumeric17 unique values
0 missing
ATS2snumeric17 unique values
0 missing
ATS2vnumeric17 unique values
0 missing
ATS3enumeric17 unique values
0 missing
ATS3inumeric17 unique values
0 missing
ATS3mnumeric17 unique values
0 missing
ATS3pnumeric17 unique values
0 missing
ATS3snumeric17 unique values
0 missing
ATS3vnumeric17 unique values
0 missing
ATS4enumeric17 unique values
0 missing
ATS4inumeric16 unique values
0 missing
ATS4mnumeric17 unique values
0 missing
ATS4pnumeric17 unique values
0 missing
ATS4vnumeric17 unique values
0 missing
ATS5mnumeric16 unique values
0 missing
ATS5pnumeric17 unique values
0 missing
ATS5vnumeric17 unique values
0 missing
ATS6enumeric17 unique values
0 missing
ATS6inumeric17 unique values
0 missing
ATS6mnumeric17 unique values
0 missing
ATS6pnumeric17 unique values
0 missing
ATS6vnumeric17 unique values
0 missing
ATS7enumeric16 unique values
0 missing

62 properties

21
Number of instances (rows) of the dataset.
188
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.
187
Number of numeric attributes.
1
Number of nominal attributes.
Maximum entropy among attributes.
-2.12
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
1.54
Second quartile (Median) of standard deviation of attributes of the numeric type.
4.52
Maximum kurtosis among attributes of the numeric type.
-5.54
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
1112.19
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.
-0.22
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.
99.47
Percentage of numeric attributes.
20.52
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2
Minimum skewness among attributes of the numeric type.
0.53
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.98
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.
-0.23
Third quartile of skewness among attributes of the numeric type.
606.44
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.65
First quartile of kurtosis among attributes of the numeric type.
12.95
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.
2.05
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.72
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.
76.03
Mean of means among attributes of the numeric type.
-0.87
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.72
First quartile of standard deviation of attributes of the numeric type.
-0.02
Average class difference between consecutive instances.
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.
8.95
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
-1.15
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.
-0.47
Mean skewness among attributes of the numeric type.
5.37
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
43.53
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.
-0.52
Second quartile (Median) of skewness among 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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