Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2001

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2001

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: CHEMBL2001 (TID: 176), and it has 906 rows and 136 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.

138 features

pXC50 (target)numeric515 unique values
0 missing
molecule_id (row identifier)nominal906 unique values
0 missing
nCsnumeric17 unique values
0 missing
Eta_L_Anumeric130 unique values
0 missing
Eta_C_Anumeric442 unique values
0 missing
C.002numeric13 unique values
0 missing
ATSC1vnumeric651 unique values
0 missing
P_VSA_m_1numeric48 unique values
0 missing
P_VSA_s_2numeric87 unique values
0 missing
P_VSA_v_1numeric48 unique values
0 missing
P_VSA_e_1numeric71 unique values
0 missing
P_VSA_p_1numeric77 unique values
0 missing
P_VSA_LogP_7numeric81 unique values
0 missing
CIC0numeric459 unique values
0 missing
Eta_FL_Anumeric123 unique values
0 missing
SpMax5_Bh.p.numeric369 unique values
0 missing
VvdwZAZnumeric561 unique values
0 missing
TIEnumeric890 unique values
0 missing
NssCH2numeric21 unique values
0 missing
SpMin5_Bh.s.numeric301 unique values
0 missing
SpMax5_Bh.v.numeric359 unique values
0 missing
SpMax7_Bh.p.numeric398 unique values
0 missing
Uindexnumeric604 unique values
0 missing
SpMin2_Bh.s.numeric212 unique values
0 missing
DBInumeric83 unique values
0 missing
CATS2D_08_ALnumeric26 unique values
0 missing
nROCONnumeric3 unique values
0 missing
Mpnumeric115 unique values
0 missing
C.024numeric18 unique values
0 missing
CATS2D_06_ALnumeric20 unique values
0 missing
SpMin3_Bh.m.numeric221 unique values
0 missing
MAXDPnumeric681 unique values
0 missing
SpMax5_Bh.m.numeric381 unique values
0 missing
nCnumeric30 unique values
0 missing
SIC0numeric138 unique values
0 missing
IDDEnumeric331 unique values
0 missing
SssCH2numeric812 unique values
0 missing
CIC1numeric632 unique values
0 missing
SpMax5_Bh.e.numeric347 unique values
0 missing
GATS2inumeric373 unique values
0 missing
P_VSA_MR_1numeric83 unique values
0 missing
ATSC6inumeric727 unique values
0 missing
X2vnumeric796 unique values
0 missing
ATS5vnumeric584 unique values
0 missing
Chi1_EA.ri.numeric816 unique values
0 missing
ATS3vnumeric551 unique values
0 missing
SNarnumeric178 unique values
0 missing
ATS4vnumeric588 unique values
0 missing
ATS5pnumeric597 unique values
0 missing
P_VSA_LogP_3numeric107 unique values
0 missing
Mvnumeric134 unique values
0 missing
ATS4pnumeric568 unique values
0 missing
DLS_03numeric6 unique values
0 missing
Eig04_AEA.dm.numeric259 unique values
0 missing
X3numeric584 unique values
0 missing
H.numeric173 unique values
0 missing
SpMAD_EA.bo.numeric296 unique values
0 missing
Xtnumeric104 unique values
0 missing
Eig08_EA.dm.numeric27 unique values
0 missing
SIC1numeric244 unique values
0 missing
GATS1vnumeric329 unique values
0 missing
C.008numeric7 unique values
0 missing
ATS5snumeric591 unique values
0 missing
H.046numeric21 unique values
0 missing
BIC0numeric123 unique values
0 missing
Eig06_EA.dm.numeric48 unique values
0 missing
CATS2D_03_DAnumeric6 unique values
0 missing
CATS2D_05_LLnumeric20 unique values
0 missing
SpMin5_Bh.m.numeric294 unique values
0 missing
Eig07_EAnumeric366 unique values
0 missing
SM15_AEA.bo.numeric366 unique values
0 missing
C.040numeric7 unique values
0 missing
cRo5numeric2 unique values
0 missing
DLS_01numeric5 unique values
0 missing
DLS_06numeric7 unique values
0 missing
C.029numeric3 unique values
0 missing
BIC1numeric221 unique values
0 missing
IC2numeric565 unique values
0 missing
ATS2mnumeric498 unique values
0 missing
LLS_02numeric7 unique values
0 missing
SpMin6_Bh.e.numeric336 unique values
0 missing
nArCONHRnumeric3 unique values
0 missing
AMWnumeric478 unique values
0 missing
PDInumeric150 unique values
0 missing
Eig10_EA.dm.numeric23 unique values
0 missing
Psi_e_1numeric780 unique values
0 missing
DLS_02numeric7 unique values
0 missing
SpMax4_Bh.e.numeric325 unique values
0 missing
piPC01numeric100 unique values
0 missing
SCBOnumeric100 unique values
0 missing
Eig06_EAnumeric364 unique values
0 missing
SM14_AEA.bo.numeric364 unique values
0 missing
X2solnumeric577 unique values
0 missing
NaaCHnumeric18 unique values
0 missing
Eig09_EA.ri.numeric506 unique values
0 missing
Eig09_EAnumeric425 unique values
0 missing
SM03_AEA.dm.numeric425 unique values
0 missing
SpMin6_Bh.v.numeric353 unique values
0 missing
P_VSA_i_2numeric715 unique values
0 missing
P_VSA_m_3numeric134 unique values
0 missing
H.047numeric33 unique values
0 missing
ATS4snumeric570 unique values
0 missing
SpAD_EA.ed.numeric615 unique values
0 missing
Eig09_AEA.ri.numeric518 unique values
0 missing
DLS_07numeric3 unique values
0 missing
C.028numeric3 unique values
0 missing
SAaccnumeric268 unique values
0 missing
ICRnumeric379 unique values
0 missing
P_VSA_e_3numeric97 unique values
0 missing
MLOGP2numeric472 unique values
0 missing
Eig09_AEA.ed.numeric378 unique values
0 missing
Chi0_EA.dm.numeric516 unique values
0 missing
Eig06_AEA.ri.numeric456 unique values
0 missing
SpMin6_Bh.m.numeric322 unique values
0 missing
SRW06numeric370 unique values
0 missing
SpMin5_Bh.v.numeric319 unique values
0 missing
Eig06_EA.ed.numeric414 unique values
0 missing
SM15_AEA.dm.numeric414 unique values
0 missing
ZM1Madnumeric751 unique values
0 missing
Eig03_EA.ri.numeric335 unique values
0 missing
nRCONR2numeric4 unique values
0 missing
P_VSA_v_2numeric275 unique values
0 missing
SpMin6_Bh.p.numeric374 unique values
0 missing
RBNnumeric23 unique values
0 missing
SaaNnumeric600 unique values
0 missing
CATS2D_09_ALnumeric26 unique values
0 missing
S2Knumeric554 unique values
0 missing
PHInumeric565 unique values
0 missing
DLS_05numeric3 unique values
0 missing
SpMin6_Bh.i.numeric341 unique values
0 missing
P_VSA_i_4numeric116 unique values
0 missing
BLTF96numeric250 unique values
0 missing
Eig09_EA.ed.numeric431 unique values
0 missing
SM04_AEA.ri.numeric431 unique values
0 missing
GATS2pnumeric344 unique values
0 missing
SpMin1_Bh.s.numeric228 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
Eig10_AEA.dm.numeric421 unique values
0 missing

62 properties

906
Number of instances (rows) of the dataset.
138
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.
137
Number of numeric attributes.
1
Number of nominal attributes.
12.84
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.
-0.32
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.85
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.48
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.97
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
14.88
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
1.81
Third quartile of kurtosis among attributes of the numeric type.
505.97
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.28
Percentage of numeric attributes.
9.17
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.68
Minimum skewness among attributes of the numeric type.
0.72
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.49
Third quartile of skewness among attributes of the numeric type.
2.52
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.54
First quartile of kurtosis among attributes of the numeric type.
3.9
Third quartile of standard deviation of attributes of the numeric type.
140.63
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.24
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.16
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.
38.03
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.
0.22
First quartile of standard deviation of attributes of the numeric type.
0.16
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.
0.78
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.15
Number of attributes divided by the number of instances.
-0.11
Mean skewness among attributes of the numeric type.
3.89
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.

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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