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-CHEMBL4731

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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: CHEMBL4731 (TID: 18013), and it has 35 rows and 297 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.

299 features

pXC50 (target)	numeric	33 unique values 0 missing
molecule_id (row identifier)	nominal	35 unique values 0 missing
JGI3	numeric	26 unique values 0 missing
nBM	numeric	8 unique values 0 missing
P_VSA_MR_7	numeric	8 unique values 0 missing
SpMAD_AEA.dm.	numeric	33 unique values 0 missing
Uc	numeric	8 unique values 0 missing
ARR	numeric	15 unique values 0 missing
C.016	numeric	2 unique values 0 missing
C.017	numeric	3 unique values 0 missing
C.020	numeric	2 unique values 0 missing
Eig02_EA.dm.	numeric	11 unique values 0 missing
Eig03_EA.dm.	numeric	12 unique values 0 missing
Eig04_EA.dm.	numeric	8 unique values 0 missing
GATS4e	numeric	35 unique values 0 missing
GATS4m	numeric	34 unique values 0 missing
N.075	numeric	4 unique values 0 missing
NaaN	numeric	4 unique values 0 missing
NaasC	numeric	6 unique values 0 missing
nAB	numeric	7 unique values 0 missing
nCar	numeric	8 unique values 0 missing
nCconj	numeric	6 unique values 0 missing
nDB	numeric	5 unique values 0 missing
NdsCH	numeric	2 unique values 0 missing
NdssC	numeric	5 unique values 0 missing
nRCOOR	numeric	2 unique values 0 missing
nR.Ct	numeric	3 unique values 0 missing
SaaN	numeric	26 unique values 0 missing
SdsCH	numeric	11 unique values 0 missing
SpDiam_AEA.bo.	numeric	30 unique values 0 missing
ATSC4s	numeric	35 unique values 0 missing
Eig03_AEA.dm.	numeric	29 unique values 0 missing
PCR	numeric	32 unique values 0 missing
SpMax2_Bh.s.	numeric	9 unique values 0 missing
SpMax3_Bh.s.	numeric	26 unique values 0 missing
X5A	numeric	20 unique values 0 missing
SpMAD_EA.bo.	numeric	32 unique values 0 missing
ATSC4e	numeric	35 unique values 0 missing
Eta_B	numeric	21 unique values 0 missing
GATS1e	numeric	28 unique values 0 missing
P_VSA_MR_2	numeric	12 unique values 0 missing
MATS2e	numeric	30 unique values 0 missing
ATSC2e	numeric	31 unique values 0 missing
CATS2D_04_AA	numeric	5 unique values 0 missing
Eig01_AEA.bo.	numeric	22 unique values 0 missing
Eta_beta_A	numeric	25 unique values 0 missing
Eta_betaP_A	numeric	22 unique values 0 missing
GATS4s	numeric	35 unique values 0 missing
MATS4e	numeric	33 unique values 0 missing
nR.Cs	numeric	2 unique values 0 missing
P_VSA_LogP_2	numeric	15 unique values 0 missing
SM02_EA.dm.	numeric	14 unique values 0 missing
SM04_EA.dm.	numeric	14 unique values 0 missing
SM06_EA.dm.	numeric	14 unique values 0 missing
SpAD_EA.dm.	numeric	14 unique values 0 missing
SpDiam_EA.dm.	numeric	10 unique values 0 missing
SpMax_AEA.bo.	numeric	22 unique values 0 missing
SaasC	numeric	26 unique values 0 missing
TWC	numeric	33 unique values 0 missing
ATSC6e	numeric	35 unique values 0 missing
ATSC6s	numeric	35 unique values 0 missing
ATSC8s	numeric	32 unique values 0 missing
Eig04_AEA.ri.	numeric	34 unique values 0 missing
Eig04_EA	numeric	31 unique values 0 missing
Eig04_EA.ri.	numeric	34 unique values 0 missing
Eig06_EA	numeric	28 unique values 0 missing
GATS1s	numeric	29 unique values 0 missing
GGI3	numeric	22 unique values 0 missing
MATS4m	numeric	32 unique values 0 missing
MPC06	numeric	27 unique values 0 missing
MWC10	numeric	33 unique values 0 missing
NdO	numeric	4 unique values 0 missing
O.058	numeric	4 unique values 0 missing
SdO	numeric	35 unique values 0 missing
SM03_EA.ri.	numeric	23 unique values 0 missing
SM05_EA.ri.	numeric	30 unique values 0 missing
SM06_EA.ri.	numeric	34 unique values 0 missing
SM07_EA.ri.	numeric	32 unique values 0 missing
SM08_EA.ri.	numeric	35 unique values 0 missing
SM09_EA.ri.	numeric	34 unique values 0 missing
SM10_EA.ri.	numeric	35 unique values 0 missing
SM12_AEA.bo.	numeric	31 unique values 0 missing
SM14_AEA.bo.	numeric	28 unique values 0 missing
Eig01_EA.ri.	numeric	28 unique values 0 missing
SpMax_EA.ri.	numeric	28 unique values 0 missing
MATS2i	numeric	33 unique values 0 missing
SM11_EA.ri.	numeric	33 unique values 0 missing
ATSC7s	numeric	35 unique values 0 missing
SM03_EA.dm.	numeric	7 unique values 0 missing
SM05_EA.dm.	numeric	7 unique values 0 missing
DLS_cons	numeric	15 unique values 0 missing
PCD	numeric	32 unique values 0 missing
C.002	numeric	8 unique values 0 missing
D.Dtr05	numeric	19 unique values 0 missing
nCs	numeric	8 unique values 0 missing
SsOH	numeric	20 unique values 0 missing
ATSC3s	numeric	35 unique values 0 missing
ATSC5s	numeric	35 unique values 0 missing
SpDiam_AEA.ri.	numeric	31 unique values 0 missing
SpMAD_EA.dm.	numeric	27 unique values 0 missing
P_VSA_m_3	numeric	13 unique values 0 missing
P_VSA_v_2	numeric	14 unique values 0 missing
SAacc	numeric	14 unique values 0 missing
ATS5s	numeric	33 unique values 0 missing
DELS	numeric	35 unique values 0 missing
GATS6s	numeric	35 unique values 0 missing
GGI1	numeric	12 unique values 0 missing
MATS6e	numeric	34 unique values 0 missing
SM03_EA	numeric	11 unique values 0 missing
SM03_EA.ed.	numeric	23 unique values 0 missing
SM04_EA.ed.	numeric	33 unique values 0 missing
SM05_EA	numeric	23 unique values 0 missing
SM05_EA.ed.	numeric	29 unique values 0 missing
SM06_EA.ed.	numeric	33 unique values 0 missing
SM07_AEA.ed.	numeric	32 unique values 0 missing
SM07_EA	numeric	28 unique values 0 missing
SM07_EA.ed.	numeric	31 unique values 0 missing
SM08_AEA.ed.	numeric	33 unique values 0 missing
SM08_EA	numeric	32 unique values 0 missing
SM08_EA.ed.	numeric	33 unique values 0 missing
SM09_AEA.ed.	numeric	33 unique values 0 missing
SM09_EA	numeric	32 unique values 0 missing
SM09_EA.ed.	numeric	31 unique values 0 missing
SM10_AEA.ed.	numeric	31 unique values 0 missing
SM10_EA	numeric	33 unique values 0 missing
SM10_EA.ed.	numeric	32 unique values 0 missing
SM11_AEA.ed.	numeric	31 unique values 0 missing
SM11_EA	numeric	32 unique values 0 missing
SM11_EA.ed.	numeric	31 unique values 0 missing
SM12_AEA.ed.	numeric	32 unique values 0 missing
SM12_EA	numeric	33 unique values 0 missing
SM13_AEA.ed.	numeric	33 unique values 0 missing
SM13_EA	numeric	33 unique values 0 missing
SM14_AEA.ed.	numeric	33 unique values 0 missing
SM14_EA	numeric	33 unique values 0 missing
SM15_AEA.ed.	numeric	32 unique values 0 missing
SM15_EA	numeric	32 unique values 0 missing
X3A	numeric	23 unique values 0 missing
C.024	numeric	6 unique values 0 missing
NaaCH	numeric	9 unique values 0 missing
SaaCH	numeric	22 unique values 0 missing
Eig04_AEA.dm.	numeric	34 unique values 0 missing
CATS2D_04_AL	numeric	10 unique values 0 missing
ATSC5e	numeric	33 unique values 0 missing
ATSC7e	numeric	35 unique values 0 missing
CATS2D_06_AA	numeric	4 unique values 0 missing
CATS2D_06_AL	numeric	7 unique values 0 missing
Eig01_AEA.ed.	numeric	21 unique values 0 missing
Eig01_EA	numeric	25 unique values 0 missing
Eig01_EA.dm.	numeric	10 unique values 0 missing
Eig01_EA.ed.	numeric	24 unique values 0 missing
Eig05_AEA.dm.	numeric	34 unique values 0 missing
Eig05_AEA.ed.	numeric	31 unique values 0 missing
Eig05_EA	numeric	31 unique values 0 missing
Eig05_EA.ed.	numeric	33 unique values 0 missing
MATS1s	numeric	29 unique values 0 missing
P_VSA_LogP_6	numeric	9 unique values 0 missing
SM04_EA.ri.	numeric	32 unique values 0 missing
SM07_EA.dm.	numeric	9 unique values 0 missing
SM08_EA.dm.	numeric	14 unique values 0 missing
SM09_AEA.bo.	numeric	25 unique values 0 missing
SM09_EA.dm.	numeric	9 unique values 0 missing
SM10_AEA.dm.	numeric	24 unique values 0 missing
SM10_EA.dm.	numeric	13 unique values 0 missing
SM11_EA.dm.	numeric	9 unique values 0 missing
SM12_EA.dm.	numeric	14 unique values 0 missing
SM12_EA.ed.	numeric	31 unique values 0 missing
SM13_AEA.bo.	numeric	31 unique values 0 missing
SM13_EA.dm.	numeric	9 unique values 0 missing
SM13_EA.ed.	numeric	31 unique values 0 missing
SM14_AEA.dm.	numeric	33 unique values 0 missing
SM14_EA.dm.	numeric	13 unique values 0 missing
SM14_EA.ed.	numeric	30 unique values 0 missing
SM15_EA.dm.	numeric	9 unique values 0 missing
SM15_EA.ed.	numeric	30 unique values 0 missing
SpDiam_EA	numeric	26 unique values 0 missing
SpDiam_EA.ed.	numeric	28 unique values 0 missing
SpMax_AEA.ed.	numeric	21 unique values 0 missing
SpMax_EA	numeric	25 unique values 0 missing
SpMax_EA.dm.	numeric	10 unique values 0 missing
SpMax_EA.ed.	numeric	24 unique values 0 missing
TIE	numeric	35 unique values 0 missing
Eig05_AEA.ri.	numeric	35 unique values 0 missing
Eig05_EA.ri.	numeric	34 unique values 0 missing
Eig06_AEA.ed.	numeric	30 unique values 0 missing
Eig06_AEA.ri.	numeric	28 unique values 0 missing
Eig06_EA.ed.	numeric	28 unique values 0 missing
Eig06_EA.ri.	numeric	26 unique values 0 missing
Ram	numeric	9 unique values 0 missing
SM15_AEA.dm.	numeric	28 unique values 0 missing
Eig01_AEA.ri.	numeric	27 unique values 0 missing
Eta_C_A	numeric	34 unique values 0 missing
GATS2i	numeric	34 unique values 0 missing
nCsp3	numeric	11 unique values 0 missing
nR05	numeric	4 unique values 0 missing
P_VSA_i_4	numeric	12 unique values 0 missing
SpMax_AEA.ri.	numeric	27 unique values 0 missing
ATS4s	numeric	33 unique values 0 missing
Eig06_AEA.dm.	numeric	30 unique values 0 missing
GGI5	numeric	29 unique values 0 missing
Eig06_AEA.bo.	numeric	28 unique values 0 missing
Eig06_EA.bo.	numeric	28 unique values 0 missing
Eig05_AEA.bo.	numeric	33 unique values 0 missing
MWC09	numeric	33 unique values 0 missing
SpMax7_Bh.s.	numeric	34 unique values 0 missing
ATS6s	numeric	35 unique values 0 missing
CATS2D_06_DA	numeric	3 unique values 0 missing
GGI4	numeric	28 unique values 0 missing
SPI	numeric	33 unique values 0 missing
ATS6m	numeric	35 unique values 0 missing
Eig05_EA.bo.	numeric	32 unique values 0 missing
SM15_AEA.ri.	numeric	32 unique values 0 missing
SM12_EA.ri.	numeric	35 unique values 0 missing
SM13_EA.ri.	numeric	35 unique values 0 missing
SM14_EA.ri.	numeric	35 unique values 0 missing
SM15_EA.ri.	numeric	35 unique values 0 missing
SpDiam_EA.ri.	numeric	32 unique values 0 missing
Eig01_AEA.dm.	numeric	17 unique values 0 missing
Eig02_AEA.dm.	numeric	27 unique values 0 missing
SpMax_AEA.dm.	numeric	17 unique values 0 missing
GATS6e	numeric	35 unique values 0 missing
SpDiam_AEA.dm.	numeric	24 unique values 0 missing
AAC	numeric	27 unique values 0 missing
AECC	numeric	31 unique values 0 missing
ALOGP	numeric	32 unique values 0 missing
ALOGP2	numeric	32 unique values 0 missing
AMR	numeric	32 unique values 0 missing
AMW	numeric	28 unique values 0 missing
ATS1e	numeric	29 unique values 0 missing
ATS1i	numeric	29 unique values 0 missing
ATS1m	numeric	29 unique values 0 missing
ATS1p	numeric	29 unique values 0 missing
ATS1s	numeric	31 unique values 0 missing
ATS1v	numeric	29 unique values 0 missing
ATS2e	numeric	33 unique values 0 missing
ATS2i	numeric	33 unique values 0 missing
ATS2m	numeric	34 unique values 0 missing
ATS2p	numeric	34 unique values 0 missing
ATS2s	numeric	34 unique values 0 missing
ATS2v	numeric	33 unique values 0 missing
ATS3e	numeric	32 unique values 0 missing
ATS3i	numeric	34 unique values 0 missing
ATS3m	numeric	33 unique values 0 missing
ATS3p	numeric	34 unique values 0 missing
ATS3s	numeric	34 unique values 0 missing
ATS3v	numeric	34 unique values 0 missing
ATS4e	numeric	34 unique values 0 missing
ATS4i	numeric	34 unique values 0 missing
ATS4m	numeric	34 unique values 0 missing
ATS4p	numeric	35 unique values 0 missing
ATS4v	numeric	35 unique values 0 missing
ATS5e	numeric	35 unique values 0 missing
ATS5i	numeric	35 unique values 0 missing
ATS5m	numeric	34 unique values 0 missing
ATS5p	numeric	35 unique values 0 missing
ATS5v	numeric	35 unique values 0 missing
ATS6e	numeric	35 unique values 0 missing
ATS6i	numeric	35 unique values 0 missing
ATS6p	numeric	34 unique values 0 missing
ATS6v	numeric	35 unique values 0 missing
ATS7e	numeric	35 unique values 0 missing
ATS7i	numeric	35 unique values 0 missing
ATS7m	numeric	35 unique values 0 missing
ATS7p	numeric	35 unique values 0 missing
ATS7s	numeric	35 unique values 0 missing
ATS7v	numeric	35 unique values 0 missing
ATS8e	numeric	32 unique values 0 missing
ATS8i	numeric	32 unique values 0 missing
ATS8m	numeric	32 unique values 0 missing
ATS8p	numeric	32 unique values 0 missing
ATS8s	numeric	32 unique values 0 missing
ATS8v	numeric	32 unique values 0 missing
ATSC1e	numeric	23 unique values 0 missing
ATSC1i	numeric	29 unique values 0 missing
ATSC1m	numeric	29 unique values 0 missing
ATSC1p	numeric	29 unique values 0 missing
ATSC1s	numeric	32 unique values 0 missing
ATSC1v	numeric	29 unique values 0 missing
ATSC2i	numeric	33 unique values 0 missing
ATSC2m	numeric	34 unique values 0 missing
ATSC2p	numeric	34 unique values 0 missing
ATSC2s	numeric	35 unique values 0 missing
ATSC2v	numeric	34 unique values 0 missing
ATSC3e	numeric	33 unique values 0 missing
ATSC3i	numeric	34 unique values 0 missing
ATSC3m	numeric	34 unique values 0 missing
ATSC3p	numeric	34 unique values 0 missing
ATSC3v	numeric	34 unique values 0 missing
ATSC4i	numeric	35 unique values 0 missing
ATSC4m	numeric	35 unique values 0 missing
ATSC4p	numeric	34 unique values 0 missing
ATSC4v	numeric	35 unique values 0 missing
ATSC5i	numeric	35 unique values 0 missing
ATSC5m	numeric	35 unique values 0 missing
ATSC5p	numeric	35 unique values 0 missing
ATSC5v	numeric	35 unique values 0 missing
ATSC6i	numeric	34 unique values 0 missing
ATSC6m	numeric	35 unique values 0 missing
ATSC6p	numeric	35 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

299

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

298

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.67

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.33

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.82

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.65

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

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

Quartile1SkewnessOfNumericAtts

-0.5

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.42

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.11

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

Quartile2MeansOfNumericAtts

3.49

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

0.12

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

Quartile2StdDevOfNumericAtts

0.77

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.03

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

7.71

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

0.7

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.73

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

AutoCorrelation

0.1

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

8.18

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

8.54

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.

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

12.12

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

113.04

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

2.86

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

44.14

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

0.64

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

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

0.16

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

2.74

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.73