Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL309

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL309

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: CHEMBL309 (TID: 12076), and it has 512 rows and 133 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.

135 features

pXC50 (target)numeric367 unique values
0 missing
molecule_id (row identifier)nominal512 unique values
0 missing
CATS2D_01_LLnumeric31 unique values
0 missing
CATS2D_03_ALnumeric26 unique values
0 missing
ATSC1mnumeric377 unique values
0 missing
CATS2D_02_LLnumeric31 unique values
0 missing
Eig15_EA.bo.numeric254 unique values
0 missing
Eig15_AEA.dm.numeric297 unique values
0 missing
SM13_AEA.ed.numeric287 unique values
0 missing
SpMax1_Bh.v.numeric198 unique values
0 missing
SM14_AEA.ed.numeric282 unique values
0 missing
CATS2D_03_LLnumeric29 unique values
0 missing
CATS2D_06_LLnumeric26 unique values
0 missing
CATS2D_05_LLnumeric29 unique values
0 missing
P_VSA_e_1numeric51 unique values
0 missing
P_VSA_m_1numeric51 unique values
0 missing
P_VSA_s_2numeric65 unique values
0 missing
P_VSA_v_1numeric51 unique values
0 missing
SM07_EA.ed.numeric279 unique values
0 missing
SM06_EA.ed.numeric298 unique values
0 missing
CATS2D_08_LLnumeric29 unique values
0 missing
CATS2D_02_ALnumeric23 unique values
0 missing
SM08_EA.ed.numeric293 unique values
0 missing
SM15_AEA.ed.numeric275 unique values
0 missing
SM05_AEA.ed.numeric305 unique values
0 missing
ATSC1snumeric427 unique values
0 missing
SpMin1_Bh.m.numeric178 unique values
0 missing
SM13_EA.ed.numeric258 unique values
0 missing
SM14_EA.ed.numeric247 unique values
0 missing
SM15_EA.ed.numeric243 unique values
0 missing
Eig15_EA.ri.numeric300 unique values
0 missing
ATSC6pnumeric447 unique values
0 missing
MWC07numeric308 unique values
0 missing
SM08_EA.ri.numeric393 unique values
0 missing
nCIRnumeric16 unique values
0 missing
X1vnumeric422 unique values
0 missing
SM10_EA.ri.numeric392 unique values
0 missing
ATS2pnumeric361 unique values
0 missing
MWC08numeric307 unique values
0 missing
Eig01_EA.ed.numeric180 unique values
0 missing
SM10_AEA.dm.numeric180 unique values
0 missing
SpMax_EA.ed.numeric180 unique values
0 missing
X5vnumeric424 unique values
0 missing
SM09_EA.ed.numeric270 unique values
0 missing
SM10_EA.ed.numeric272 unique values
0 missing
ATSC5mnumeric454 unique values
0 missing
MWC09numeric302 unique values
0 missing
SM11_EA.ed.numeric261 unique values
0 missing
SM12_EA.ed.numeric262 unique values
0 missing
X4solnumeric365 unique values
0 missing
SM06_EAnumeric302 unique values
0 missing
SM06_AEA.ed.numeric316 unique values
0 missing
ATS5pnumeric398 unique values
0 missing
MWC06numeric300 unique values
0 missing
SM13_EAnumeric303 unique values
0 missing
SM07_EA.ri.numeric364 unique values
0 missing
SM14_EA.ri.numeric381 unique values
0 missing
SpMin2_Bh.v.numeric198 unique values
0 missing
SM08_AEA.bo.numeric319 unique values
0 missing
ATSC5pnumeric448 unique values
0 missing
SM14_EAnumeric306 unique values
0 missing
SM15_EAnumeric292 unique values
0 missing
SRW10numeric295 unique values
0 missing
TWCnumeric312 unique values
0 missing
SM12_EA.ri.numeric397 unique values
0 missing
ATS5vnumeric396 unique values
0 missing
SM13_EA.ri.numeric374 unique values
0 missing
SM15_EA.ri.numeric370 unique values
0 missing
SM05_AEA.bo.numeric305 unique values
0 missing
SM06_AEA.bo.numeric321 unique values
0 missing
ATS6pnumeric410 unique values
0 missing
SM07_AEA.ed.numeric303 unique values
0 missing
ATS4vnumeric396 unique values
0 missing
Spnumeric348 unique values
0 missing
SpDiam_EA.ed.numeric203 unique values
0 missing
SpMax7_Bh.m.numeric293 unique values
0 missing
SM03_EA.ed.numeric204 unique values
0 missing
ATSC6mnumeric449 unique values
0 missing
ZM2Madnumeric426 unique values
0 missing
ATS1mnumeric336 unique values
0 missing
TRSnumeric36 unique values
0 missing
nCnumeric43 unique values
0 missing
ATSC6inumeric403 unique values
0 missing
SM04_EA.ri.numeric371 unique values
0 missing
Eig10_EAnumeric213 unique values
0 missing
SM04_AEA.dm.numeric213 unique values
0 missing
SM11_EA.ri.numeric388 unique values
0 missing
SM04_AEA.ed.numeric297 unique values
0 missing
GGI10numeric131 unique values
0 missing
SRW08numeric299 unique values
0 missing
Eig01_AEA.ed.numeric153 unique values
0 missing
SpMax_AEA.ed.numeric153 unique values
0 missing
SpMax1_Bh.e.numeric180 unique values
0 missing
Chi1_EA.bo.numeric355 unique values
0 missing
SM09_EA.ri.numeric367 unique values
0 missing
SM02_EA.ed.numeric250 unique values
0 missing
SM04_EA.ed.numeric327 unique values
0 missing
nHnumeric52 unique values
0 missing
MWC05numeric295 unique values
0 missing
nBTnumeric86 unique values
0 missing
Eig10_AEA.ri.numeric280 unique values
0 missing
ZM1Madnumeric397 unique values
0 missing
ATS2vnumeric343 unique values
0 missing
ATS2enumeric335 unique values
0 missing
Qindexnumeric43 unique values
0 missing
ATS7mnumeric392 unique values
0 missing
ATS6inumeric391 unique values
0 missing
Eta_Cnumeric449 unique values
0 missing
SM07_AEA.bo.numeric315 unique values
0 missing
ON1Vnumeric374 unique values
0 missing
ATSC6vnumeric443 unique values
0 missing
ATS3mnumeric362 unique values
0 missing
ATS3vnumeric377 unique values
0 missing
ATS4pnumeric387 unique values
0 missing
ALOGPnumeric419 unique values
0 missing
ALOGP2numeric427 unique values
0 missing
D.Dtr06numeric322 unique values
0 missing
ATS2mnumeric355 unique values
0 missing
ATSC3pnumeric439 unique values
0 missing
SpMin4_Bh.e.numeric281 unique values
0 missing
piPC03numeric222 unique values
0 missing
IDMnumeric324 unique values
0 missing
ATS3pnumeric378 unique values
0 missing
MPC04numeric117 unique values
0 missing
SpMax2_Bh.v.numeric248 unique values
0 missing
X3numeric338 unique values
0 missing
SpMin2_Bh.m.numeric193 unique values
0 missing
ATS4mnumeric398 unique values
0 missing
Eig15_EA.ed.numeric237 unique values
0 missing
SM10_AEA.ri.numeric237 unique values
0 missing
SpMin8_Bh.s.numeric230 unique values
0 missing
TIC2numeric401 unique values
0 missing
BIDnumeric143 unique values
0 missing
ATSC3inumeric393 unique values
0 missing
ATS6mnumeric394 unique values
0 missing

62 properties

512
Number of instances (rows) of the dataset.
135
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.
134
Number of numeric attributes.
1
Number of nominal attributes.
0.61
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.26
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
9.42
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.
0.36
Mean skewness among 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.
11.36
Mean standard deviation of attributes of the numeric type.
-0.24
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
1.16
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.64
Minimum kurtosis among attributes of the numeric type.
-0.84
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
25.28
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
3.95
Third quartile of kurtosis among attributes of the numeric type.
309
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.26
Percentage of numeric attributes.
16.57
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.45
Minimum skewness among attributes of the numeric type.
0.74
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.
0.07
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.54
Third quartile of skewness among attributes of the numeric type.
4.34
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.18
First quartile of kurtosis among attributes of the numeric type.
4.54
Third quartile of standard deviation of attributes of the numeric type.
314.97
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
3.93
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
2.45
Mean kurtosis among attributes of the numeric type.
-0.54
First quartile of skewness among attributes of the numeric type.
25.95
Mean of means among attributes of the numeric type.
0.57
First quartile of standard deviation of attributes of the numeric type.
-0.26
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among 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.

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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