OpenML

JavaScript is required to properly view the contents of this page!

Explore
- Data
- Task
- Flow
- Run
- Study
- Task type
- Measure
- People
Help
Blog
Contact
Please cite us

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2001

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by James
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes

Issue	#Downvotes for this reason	By

Loading wiki

Help us complete this description Edit

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)	numeric	515 unique values 0 missing
molecule_id (row identifier)	nominal	906 unique values 0 missing
nCs	numeric	17 unique values 0 missing
Eta_L_A	numeric	130 unique values 0 missing
Eta_C_A	numeric	442 unique values 0 missing
C.002	numeric	13 unique values 0 missing
ATSC1v	numeric	651 unique values 0 missing
P_VSA_m_1	numeric	48 unique values 0 missing
P_VSA_s_2	numeric	87 unique values 0 missing
P_VSA_v_1	numeric	48 unique values 0 missing
P_VSA_e_1	numeric	71 unique values 0 missing
P_VSA_p_1	numeric	77 unique values 0 missing
P_VSA_LogP_7	numeric	81 unique values 0 missing
CIC0	numeric	459 unique values 0 missing
Eta_FL_A	numeric	123 unique values 0 missing
SpMax5_Bh.p.	numeric	369 unique values 0 missing
VvdwZAZ	numeric	561 unique values 0 missing
TIE	numeric	890 unique values 0 missing
NssCH2	numeric	21 unique values 0 missing
SpMin5_Bh.s.	numeric	301 unique values 0 missing
SpMax5_Bh.v.	numeric	359 unique values 0 missing
SpMax7_Bh.p.	numeric	398 unique values 0 missing
Uindex	numeric	604 unique values 0 missing
SpMin2_Bh.s.	numeric	212 unique values 0 missing
DBI	numeric	83 unique values 0 missing
CATS2D_08_AL	numeric	26 unique values 0 missing
nROCON	numeric	3 unique values 0 missing
Mp	numeric	115 unique values 0 missing
C.024	numeric	18 unique values 0 missing
CATS2D_06_AL	numeric	20 unique values 0 missing
SpMin3_Bh.m.	numeric	221 unique values 0 missing
MAXDP	numeric	681 unique values 0 missing
SpMax5_Bh.m.	numeric	381 unique values 0 missing
nC	numeric	30 unique values 0 missing
SIC0	numeric	138 unique values 0 missing
IDDE	numeric	331 unique values 0 missing
SssCH2	numeric	812 unique values 0 missing
CIC1	numeric	632 unique values 0 missing
SpMax5_Bh.e.	numeric	347 unique values 0 missing
GATS2i	numeric	373 unique values 0 missing
P_VSA_MR_1	numeric	83 unique values 0 missing
ATSC6i	numeric	727 unique values 0 missing
X2v	numeric	796 unique values 0 missing
ATS5v	numeric	584 unique values 0 missing
Chi1_EA.ri.	numeric	816 unique values 0 missing
ATS3v	numeric	551 unique values 0 missing
SNar	numeric	178 unique values 0 missing
ATS4v	numeric	588 unique values 0 missing
ATS5p	numeric	597 unique values 0 missing
P_VSA_LogP_3	numeric	107 unique values 0 missing
Mv	numeric	134 unique values 0 missing
ATS4p	numeric	568 unique values 0 missing
DLS_03	numeric	6 unique values 0 missing
Eig04_AEA.dm.	numeric	259 unique values 0 missing
X3	numeric	584 unique values 0 missing
H.	numeric	173 unique values 0 missing
SpMAD_EA.bo.	numeric	296 unique values 0 missing
Xt	numeric	104 unique values 0 missing
Eig08_EA.dm.	numeric	27 unique values 0 missing
SIC1	numeric	244 unique values 0 missing
GATS1v	numeric	329 unique values 0 missing
C.008	numeric	7 unique values 0 missing
ATS5s	numeric	591 unique values 0 missing
H.046	numeric	21 unique values 0 missing
BIC0	numeric	123 unique values 0 missing
Eig06_EA.dm.	numeric	48 unique values 0 missing
CATS2D_03_DA	numeric	6 unique values 0 missing
CATS2D_05_LL	numeric	20 unique values 0 missing
SpMin5_Bh.m.	numeric	294 unique values 0 missing
Eig07_EA	numeric	366 unique values 0 missing
SM15_AEA.bo.	numeric	366 unique values 0 missing
C.040	numeric	7 unique values 0 missing
cRo5	numeric	2 unique values 0 missing
DLS_01	numeric	5 unique values 0 missing
DLS_06	numeric	7 unique values 0 missing
C.029	numeric	3 unique values 0 missing
BIC1	numeric	221 unique values 0 missing
IC2	numeric	565 unique values 0 missing
ATS2m	numeric	498 unique values 0 missing
LLS_02	numeric	7 unique values 0 missing
SpMin6_Bh.e.	numeric	336 unique values 0 missing
nArCONHR	numeric	3 unique values 0 missing
AMW	numeric	478 unique values 0 missing
PDI	numeric	150 unique values 0 missing
Eig10_EA.dm.	numeric	23 unique values 0 missing
Psi_e_1	numeric	780 unique values 0 missing
DLS_02	numeric	7 unique values 0 missing
SpMax4_Bh.e.	numeric	325 unique values 0 missing
piPC01	numeric	100 unique values 0 missing
SCBO	numeric	100 unique values 0 missing
Eig06_EA	numeric	364 unique values 0 missing
SM14_AEA.bo.	numeric	364 unique values 0 missing
X2sol	numeric	577 unique values 0 missing
NaaCH	numeric	18 unique values 0 missing
Eig09_EA.ri.	numeric	506 unique values 0 missing
Eig09_EA	numeric	425 unique values 0 missing
SM03_AEA.dm.	numeric	425 unique values 0 missing
SpMin6_Bh.v.	numeric	353 unique values 0 missing
P_VSA_i_2	numeric	715 unique values 0 missing
P_VSA_m_3	numeric	134 unique values 0 missing
H.047	numeric	33 unique values 0 missing
ATS4s	numeric	570 unique values 0 missing
SpAD_EA.ed.	numeric	615 unique values 0 missing
Eig09_AEA.ri.	numeric	518 unique values 0 missing
DLS_07	numeric	3 unique values 0 missing
C.028	numeric	3 unique values 0 missing
SAacc	numeric	268 unique values 0 missing
ICR	numeric	379 unique values 0 missing
P_VSA_e_3	numeric	97 unique values 0 missing
MLOGP2	numeric	472 unique values 0 missing
Eig09_AEA.ed.	numeric	378 unique values 0 missing
Chi0_EA.dm.	numeric	516 unique values 0 missing
Eig06_AEA.ri.	numeric	456 unique values 0 missing
SpMin6_Bh.m.	numeric	322 unique values 0 missing
SRW06	numeric	370 unique values 0 missing
SpMin5_Bh.v.	numeric	319 unique values 0 missing
Eig06_EA.ed.	numeric	414 unique values 0 missing
SM15_AEA.dm.	numeric	414 unique values 0 missing
ZM1Mad	numeric	751 unique values 0 missing
Eig03_EA.ri.	numeric	335 unique values 0 missing
nRCONR2	numeric	4 unique values 0 missing
P_VSA_v_2	numeric	275 unique values 0 missing
SpMin6_Bh.p.	numeric	374 unique values 0 missing
RBN	numeric	23 unique values 0 missing
SaaN	numeric	600 unique values 0 missing
CATS2D_09_AL	numeric	26 unique values 0 missing
S2K	numeric	554 unique values 0 missing
PHI	numeric	565 unique values 0 missing
DLS_05	numeric	3 unique values 0 missing
SpMin6_Bh.i.	numeric	341 unique values 0 missing
P_VSA_i_4	numeric	116 unique values 0 missing
BLTF96	numeric	250 unique values 0 missing
Eig09_EA.ed.	numeric	431 unique values 0 missing
SM04_AEA.ri.	numeric	431 unique values 0 missing
GATS2p	numeric	344 unique values 0 missing
SpMin1_Bh.s.	numeric	228 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
Eig10_AEA.dm.	numeric	421 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

906

Number of instances (rows) of the dataset.

NumberOfFeatures

138

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

137

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

AutoCorrelation

0.16

Average class difference between consecutive instances.

CfsSubsetEval_DecisionStumpAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_DecisionStumpErrRate

Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_DecisionStumpKappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_NaiveBayesAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_NaiveBayesErrRate

Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_NaiveBayesKappa

Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_kNN1NAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_kNN1NErrRate

Error rate achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_kNN1NKappa

Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

ClassEntropy

Entropy of the target attribute values.

DecisionStumpAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump

DecisionStumpErrRate

Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump

DecisionStumpKappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump

Dimensionality

0.15

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

J48.00001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.00001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.00001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.0001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.0001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.0001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .001

J48.001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .001

J48.001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .001

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

14.88

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

505.97

Maximum of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MaxSkewnessOfNumericAtts

2.52

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

140.63

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

1.16

Mean kurtosis among attributes of the numeric type.

MeanMeansOfNumericAtts

38.03

Mean of means among attributes of the numeric type.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

MeanSkewnessOfNumericAtts

-0.11

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

12.84

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.85

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-2.97

Minimum of means among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

MinSkewnessOfNumericAtts

-1.68

Minimum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.02

Minimum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

MinorityClassSize

Number of instances belonging to the least frequent class.

NaiveBayesAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes

NaiveBayesErrRate

Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes

NaiveBayesKappa

Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes

NumberOfBinaryFeatures

Number of binary attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.28

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.72

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.54

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.24

First quartile of means among attributes of the numeric type.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

Quartile1SkewnessOfNumericAtts

-0.87

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.22

First quartile of standard deviation of attributes of the numeric type.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.78

Second quartile (Median) of kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.89

Second quartile (Median) of means among attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

-0.32

Second quartile (Median) of skewness among attributes of the numeric type.

Quartile2StdDevOfNumericAtts

0.48

Second quartile (Median) of standard deviation of attributes of the numeric type.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.81

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

9.17

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

Quartile3SkewnessOfNumericAtts

0.49

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.9

Third quartile of standard deviation of attributes of the numeric type.

REPTreeDepth1AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 1

REPTreeDepth1ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 1

REPTreeDepth1Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 1

REPTreeDepth2AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 2

REPTreeDepth2ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 2

REPTreeDepth2Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 2

REPTreeDepth3AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 3

REPTreeDepth3ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3

REPTreeDepth3Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3

RandomTreeDepth1AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth1ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth1Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth2AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth2ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth2Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth3AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

RandomTreeDepth3ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

RandomTreeDepth3Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

kNN1NAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk

kNN1NErrRate

Error rate achieved by the landmarker weka.classifiers.lazy.IBk

kNN1NKappa

Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk

Show all 107 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2001

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50

Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2001

0 runs

Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2001