Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3295

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3295

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: CHEMBL3295 (TID: 12327), and it has 42 rows and 376 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.

378 features

pXC50 (target)numeric33 unique values
0 missing
molecule_id (row identifier)nominal42 unique values
0 missing
ATSC4inumeric38 unique values
0 missing
BACnumeric29 unique values
0 missing
ATSC4mnumeric39 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
ATSC4pnumeric39 unique values
0 missing
O.numeric25 unique values
0 missing
ATSC4snumeric39 unique values
0 missing
SpMax1_Bh.s.numeric14 unique values
0 missing
ATSC4vnumeric39 unique values
0 missing
SpMax2_Bh.s.numeric12 unique values
0 missing
ATSC5inumeric39 unique values
0 missing
HVcpxnumeric36 unique values
0 missing
ATSC5pnumeric39 unique values
0 missing
ATS7snumeric39 unique values
0 missing
ATSC5vnumeric39 unique values
0 missing
MATS3enumeric34 unique values
0 missing
ATSC6inumeric39 unique values
0 missing
SpMax7_Bh.e.numeric33 unique values
0 missing
ATSC6mnumeric39 unique values
0 missing
SpMax7_Bh.i.numeric33 unique values
0 missing
ATSC6pnumeric39 unique values
0 missing
SpMax7_Bh.v.numeric33 unique values
0 missing
ATSC6vnumeric39 unique values
0 missing
X2vnumeric39 unique values
0 missing
ATSC7mnumeric39 unique values
0 missing
CATS2D_07_PLnumeric4 unique values
0 missing
ATSC7snumeric39 unique values
0 missing
MATS1enumeric32 unique values
0 missing
BBInumeric23 unique values
0 missing
N.066numeric2 unique values
0 missing
BIC0numeric29 unique values
0 missing
nRNH2numeric2 unique values
0 missing
BIC1numeric31 unique values
0 missing
P_VSA_MR_2numeric25 unique values
0 missing
BIC2numeric34 unique values
0 missing
SPInumeric36 unique values
0 missing
BIC3numeric31 unique values
0 missing
SpMax3_Bh.s.numeric15 unique values
0 missing
BIC4numeric35 unique values
0 missing
ATS1inumeric34 unique values
0 missing
BIC5numeric33 unique values
0 missing
ATS4inumeric36 unique values
0 missing
BIDnumeric27 unique values
0 missing
ATS5inumeric36 unique values
0 missing
BLInumeric36 unique values
0 missing
ATS6enumeric37 unique values
0 missing
BLTA96numeric33 unique values
0 missing
ATS6inumeric36 unique values
0 missing
BLTD48numeric33 unique values
0 missing
ATS6pnumeric38 unique values
0 missing
BLTF96numeric33 unique values
0 missing
ATS6vnumeric38 unique values
0 missing
C.numeric23 unique values
0 missing
ATS7inumeric36 unique values
0 missing
C.001numeric11 unique values
0 missing
ATS7pnumeric38 unique values
0 missing
C.002numeric12 unique values
0 missing
ATS7vnumeric37 unique values
0 missing
C.003numeric6 unique values
0 missing
ATS8enumeric39 unique values
0 missing
C.004numeric2 unique values
0 missing
ATS8inumeric37 unique values
0 missing
C.005numeric3 unique values
0 missing
ATS8pnumeric39 unique values
0 missing
C.006numeric8 unique values
0 missing
ATS8snumeric39 unique values
0 missing
C.008numeric8 unique values
0 missing
ATSC1snumeric38 unique values
0 missing
C.009numeric2 unique values
0 missing
ATSC3snumeric39 unique values
0 missing
C.011numeric2 unique values
0 missing
ATSC5mnumeric39 unique values
0 missing
C.012numeric2 unique values
0 missing
ATSC6enumeric37 unique values
0 missing
C.013numeric2 unique values
0 missing
ATSC6snumeric39 unique values
0 missing
C.015numeric2 unique values
0 missing
ATSC7inumeric39 unique values
0 missing
C.016numeric3 unique values
0 missing
ATSC7pnumeric39 unique values
0 missing
C.017numeric3 unique values
0 missing
ATSC7vnumeric39 unique values
0 missing
C.020numeric2 unique values
0 missing
ATSC8inumeric39 unique values
0 missing
C.024numeric11 unique values
0 missing
ATSC8mnumeric39 unique values
0 missing
C.025numeric6 unique values
0 missing
ATSC8pnumeric39 unique values
0 missing
C.026numeric4 unique values
0 missing
ATSC8vnumeric39 unique values
0 missing
C.027numeric2 unique values
0 missing
CATS2D_02_DPnumeric3 unique values
0 missing
C.028numeric3 unique values
0 missing
CATS2D_03_DLnumeric12 unique values
0 missing
C.029numeric2 unique values
0 missing
CATS2D_04_DLnumeric10 unique values
0 missing
C.033numeric2 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
DBInumeric25 unique values
0 missing
C.035numeric2 unique values
0 missing
ISIZnumeric29 unique values
0 missing
C.036numeric2 unique values
0 missing
MATS1pnumeric31 unique values
0 missing
C.038numeric2 unique values
0 missing
NaasNnumeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
nATnumeric29 unique values
0 missing
C.040numeric6 unique values
0 missing
nC..N.N2numeric2 unique values
0 missing
C.041numeric2 unique values
0 missing
nHAccnumeric11 unique values
0 missing
C.042numeric2 unique values
0 missing
ON0Vnumeric33 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
P_VSA_e_1numeric20 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
P_VSA_e_5numeric20 unique values
0 missing
CATS2D_01_LLnumeric14 unique values
0 missing
P_VSA_LogP_4numeric19 unique values
0 missing
CATS2D_01_NLnumeric3 unique values
0 missing
P_VSA_m_1numeric20 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
P_VSA_p_1numeric23 unique values
0 missing
CATS2D_02_ALnumeric11 unique values
0 missing
P_VSA_p_2numeric24 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
P_VSA_s_2numeric23 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
P_VSA_v_1numeric20 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
P_VSA_v_2numeric24 unique values
0 missing
CATS2D_02_DLnumeric10 unique values
0 missing
S1Knumeric35 unique values
0 missing
CATS2D_02_LLnumeric16 unique values
0 missing
S2Knumeric35 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
S3Knumeric38 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
SAaccnumeric24 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
SaasNnumeric6 unique values
0 missing
CATS2D_03_ALnumeric11 unique values
0 missing
SAtotnumeric35 unique values
0 missing
CATS2D_03_DAnumeric6 unique values
0 missing
Senumeric35 unique values
0 missing
CATS2D_03_DDnumeric6 unique values
0 missing
Sinumeric35 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
SM07_EA.dm.numeric19 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
SM08_EA.dm.numeric22 unique values
0 missing
CATS2D_03_LLnumeric16 unique values
0 missing
SM09_EA.dm.numeric19 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
SM10_EA.dm.numeric22 unique values
0 missing
CATS2D_03_PLnumeric4 unique values
0 missing
SM11_EA.dm.numeric19 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
SM12_EA.dm.numeric21 unique values
0 missing
CATS2D_04_ALnumeric12 unique values
0 missing
SM13_EA.dm.numeric19 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
SM14_EA.dm.numeric21 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
SpMax5_Bh.p.numeric31 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
SpMax5_Bh.v.numeric33 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
SpMax8_Bh.m.numeric35 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
SpMaxA_EA.bo.numeric27 unique values
0 missing
CATS2D_04_LLnumeric14 unique values
0 missing
SpMin2_Bh.s.numeric30 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
SpMin3_Bh.s.numeric26 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
SpMin5_Bh.e.numeric33 unique values
0 missing
CATS2D_05_AAnumeric8 unique values
0 missing
SpMin5_Bh.i.numeric32 unique values
0 missing
CATS2D_05_ALnumeric12 unique values
0 missing
SpMin5_Bh.m.numeric22 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
SpMin5_Bh.s.numeric30 unique values
0 missing
CATS2D_05_DAnumeric7 unique values
0 missing
SpMin5_Bh.v.numeric33 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
TPSA.Tot.numeric26 unique values
0 missing
CATS2D_05_DLnumeric13 unique values
0 missing
CENTnumeric36 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
IDMTnumeric36 unique values
0 missing
CATS2D_05_LLnumeric16 unique values
0 missing
LPRSnumeric36 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
SpMax6_Bh.e.numeric36 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
SpMax6_Bh.v.numeric35 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
TIC2numeric38 unique values
0 missing
CATS2D_06_ALnumeric14 unique values
0 missing
Eig05_AEA.dm.numeric31 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
ATSC4enumeric39 unique values
0 missing
CATS2D_06_APnumeric4 unique values
0 missing
ATSC7enumeric38 unique values
0 missing
CATS2D_06_DAnumeric5 unique values
0 missing
Eig11_AEA.dm.numeric33 unique values
0 missing
CATS2D_06_DDnumeric4 unique values
0 missing
SpMin6_Bh.p.numeric32 unique values
0 missing
CATS2D_06_DLnumeric11 unique values
0 missing
ECCnumeric36 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
SpMax6_Bh.p.numeric35 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
SpMin6_Bh.i.numeric36 unique values
0 missing
CATS2D_06_LLnumeric15 unique values
0 missing
Eig02_AEA.dm.numeric25 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
ATSC5snumeric39 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
ATS1pnumeric34 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
ATS1vnumeric35 unique values
0 missing
CATS2D_07_ALnumeric16 unique values
0 missing
ATS2snumeric36 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
ATS3snumeric38 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
ATSC1enumeric33 unique values
0 missing
CATS2D_07_DAnumeric5 unique values
0 missing
ATSC1inumeric35 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
ATSC1pnumeric35 unique values
0 missing
CATS2D_07_DLnumeric11 unique values
0 missing
ATSC2pnumeric35 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
Chi0_EA.bo.numeric37 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
Chi1_EA.bo.numeric38 unique values
0 missing
CATS2D_07_LLnumeric19 unique values
0 missing
Eta_epsinumeric35 unique values
0 missing
GATS1pnumeric34 unique values
0 missing
IDEnumeric35 unique values
0 missing
MCDnumeric21 unique values
0 missing
ON0numeric28 unique values
0 missing
ON1numeric35 unique values
0 missing
Psi_i_0numeric35 unique values
0 missing
Spnumeric35 unique values
0 missing
SpMax7_Bh.p.numeric32 unique values
0 missing
SpMax8_Bh.e.numeric30 unique values
0 missing
SpMax8_Bh.i.numeric31 unique values
0 missing
SpMax8_Bh.v.numeric30 unique values
0 missing
SpMin4_Bh.e.numeric34 unique values
0 missing
SpMin4_Bh.i.numeric32 unique values
0 missing
SpMin4_Bh.p.numeric34 unique values
0 missing
SpMin4_Bh.v.numeric31 unique values
0 missing
SpMin8_Bh.s.numeric29 unique values
0 missing
SpMin8_Bh.v.numeric32 unique values
0 missing
Svnumeric35 unique values
0 missing
TIC3numeric38 unique values
0 missing
TIC4numeric38 unique values
0 missing
TIC5numeric38 unique values
0 missing
VvdwMGnumeric35 unique values
0 missing
VvdwZAZnumeric35 unique values
0 missing
Vxnumeric35 unique values
0 missing
X0numeric32 unique values
0 missing
X0solnumeric32 unique values
0 missing
X0vnumeric35 unique values
0 missing
X1Kupnumeric38 unique values
0 missing
X1MulPernumeric39 unique values
0 missing
X1Pernumeric39 unique values
0 missing
X1vnumeric38 unique values
0 missing
CATS2D_08_PLnumeric6 unique values
0 missing
GGI3numeric23 unique values
0 missing
MSDnumeric36 unique values
0 missing
ATS5snumeric38 unique values
0 missing
ATS1enumeric35 unique values
0 missing
ATSC3vnumeric38 unique values
0 missing
SpMin6_Bh.e.numeric38 unique values
0 missing
SpMin6_Bh.v.numeric31 unique values
0 missing
SpMin7_Bh.m.numeric33 unique values
0 missing
ATS1snumeric35 unique values
0 missing
Dznumeric30 unique values
0 missing
Eig03_EA.dm.numeric16 unique values
0 missing
IACnumeric35 unique values
0 missing
IDETnumeric36 unique values
0 missing
MDDDnumeric36 unique values
0 missing
Psi_e_0numeric39 unique values
0 missing
TIC0numeric35 unique values
0 missing
UNIPnumeric34 unique values
0 missing
Xunumeric36 unique values
0 missing
Eig06_AEA.dm.numeric29 unique values
0 missing
Eig13_AEA.dm.numeric29 unique values
0 missing
SM02_EA.dm.numeric24 unique values
0 missing
SM04_EA.dm.numeric24 unique values
0 missing
SM06_EA.dm.numeric24 unique values
0 missing
SpMax5_Bh.s.numeric19 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
CATS2D_09_PLnumeric6 unique values
0 missing
JGI2numeric26 unique values
0 missing
NsNH2numeric3 unique values
0 missing
SsNH2numeric10 unique values
0 missing
DELSnumeric39 unique values
0 missing
Eig10_AEA.dm.numeric33 unique values
0 missing
Psi_i_snumeric34 unique values
0 missing
SpAD_EA.dm.numeric24 unique values
0 missing
SpMax6_Bh.m.numeric35 unique values
0 missing
SpMin8_Bh.p.numeric32 unique values
0 missing
ATSC2enumeric32 unique values
0 missing
ATSC8enumeric39 unique values
0 missing
SpMax6_Bh.i.numeric36 unique values
0 missing
nDBnumeric7 unique values
0 missing
GGI6numeric30 unique values
0 missing
Eig05_EA.dm.numeric15 unique values
0 missing
nOnumeric9 unique values
0 missing
ATSC5enumeric39 unique values
0 missing
ATSC8snumeric39 unique values
0 missing
ATSC3enumeric38 unique values
0 missing
CATS2D_02_DAnumeric7 unique values
0 missing
SM05_EA.ri.numeric32 unique values
0 missing
SpMax4_Bh.s.numeric16 unique values
0 missing
ATSC2snumeric39 unique values
0 missing
NdOnumeric6 unique values
0 missing
O.058numeric6 unique values
0 missing
MATS8inumeric36 unique values
0 missing
ATSC2mnumeric35 unique values
0 missing
SdOnumeric39 unique values
0 missing
GATS5pnumeric36 unique values
0 missing
SM03_EAnumeric12 unique values
0 missing
SM03_EA.ri.numeric29 unique values
0 missing
MATS7mnumeric37 unique values
0 missing
CATS2D_08_ALnumeric16 unique values
0 missing
P_VSA_m_3numeric20 unique values
0 missing
ATSC3mnumeric39 unique values
0 missing
AACnumeric33 unique values
0 missing
AECCnumeric35 unique values
0 missing
ALOGPnumeric39 unique values
0 missing
ALOGP2numeric39 unique values
0 missing
AMRnumeric39 unique values
0 missing
AMWnumeric35 unique values
0 missing
ARRnumeric21 unique values
0 missing
ATS1mnumeric34 unique values
0 missing
ATS2enumeric35 unique values
0 missing
ATS2inumeric35 unique values
0 missing
ATS2mnumeric33 unique values
0 missing
ATS2pnumeric35 unique values
0 missing
ATS2vnumeric35 unique values
0 missing
ATS3enumeric35 unique values
0 missing
ATS3inumeric33 unique values
0 missing
ATS3mnumeric38 unique values
0 missing
ATS3pnumeric37 unique values
0 missing
ATS3vnumeric38 unique values
0 missing
ATS4enumeric38 unique values
0 missing
ATS4mnumeric38 unique values
0 missing
ATS4pnumeric38 unique values
0 missing
ATS4snumeric39 unique values
0 missing
ATS4vnumeric36 unique values
0 missing
ATS5enumeric36 unique values
0 missing
ATS5mnumeric39 unique values
0 missing
ATS5pnumeric36 unique values
0 missing
ATS5vnumeric39 unique values
0 missing
ATS6mnumeric39 unique values
0 missing
ATS6snumeric36 unique values
0 missing
ATS7enumeric37 unique values
0 missing
ATS7mnumeric36 unique values
0 missing
ATS8mnumeric39 unique values
0 missing
ATS8vnumeric39 unique values
0 missing
ATSC1mnumeric35 unique values
0 missing
ATSC1vnumeric34 unique values
0 missing
ATSC2inumeric35 unique values
0 missing
ATSC2vnumeric35 unique values
0 missing
ATSC3inumeric38 unique values
0 missing
ATSC3pnumeric39 unique values
0 missing

62 properties

42
Number of instances (rows) of the dataset.
378
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.
377
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.
9
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
1.57
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.
0.49
Mean skewness among attributes of the numeric type.
4.38
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
118.66
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.
-0.04
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.1
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.63
Second quartile (Median) of standard deviation of attributes of the numeric type.
42
Maximum kurtosis among attributes of the numeric type.
-3.36
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
67071.07
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.
4.15
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.
99.74
Percentage of numeric attributes.
14.62
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-3.09
Minimum skewness among attributes of the numeric type.
0.26
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
6.48
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.
1.29
Third quartile of skewness among attributes of the numeric type.
37260.32
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.21
First quartile of kurtosis among attributes of the numeric type.
4
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.
0.78
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
4.78
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.
238.93
Mean of means among attributes of the numeric type.
-0.85
First quartile of skewness among attributes of the numeric type.
-0.29
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.24
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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