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-CHEMBL3505

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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: CHEMBL3505 (TID: 11668), and it has 40 rows and 125 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.

127 features

pXC50 (target)	numeric	29 unique values 0 missing
molecule_id (row identifier)	nominal	40 unique values 0 missing
CIC5	numeric	28 unique values 0 missing
MAXDP	numeric	38 unique values 0 missing
nCsp3	numeric	11 unique values 0 missing
ATS6m	numeric	38 unique values 0 missing
ATSC4s	numeric	38 unique values 0 missing
Chi1_EA.dm.	numeric	34 unique values 0 missing
Eig06_AEA.dm.	numeric	37 unique values 0 missing
Eig08_AEA.ri.	numeric	33 unique values 0 missing
Eig08_EA	numeric	27 unique values 0 missing
Eig08_EA.ri.	numeric	35 unique values 0 missing
GGI9	numeric	14 unique values 0 missing
MW	numeric	36 unique values 0 missing
SIC4	numeric	25 unique values 0 missing
SIC5	numeric	26 unique values 0 missing
SM02_AEA.dm.	numeric	27 unique values 0 missing
SpMax7_Bh.m.	numeric	34 unique values 0 missing
X2sol	numeric	35 unique values 0 missing
ALOGP	numeric	37 unique values 0 missing
ALOGP2	numeric	37 unique values 0 missing
ATS8m	numeric	34 unique values 0 missing
BLTA96	numeric	34 unique values 0 missing
BLTD48	numeric	35 unique values 0 missing
BLTF96	numeric	35 unique values 0 missing
C.	numeric	21 unique values 0 missing
C.026	numeric	6 unique values 0 missing
CATS2D_02_DD	numeric	2 unique values 0 missing
CATS2D_04_DL	numeric	9 unique values 0 missing
CATS2D_08_LL	numeric	8 unique values 0 missing
CIC3	numeric	29 unique values 0 missing
CIC4	numeric	28 unique values 0 missing
Eta_beta_A	numeric	31 unique values 0 missing
Eta_betaP_A	numeric	27 unique values 0 missing
Eta_L_A	numeric	33 unique values 0 missing
GATS4i	numeric	37 unique values 0 missing
IC3	numeric	30 unique values 0 missing
IC4	numeric	30 unique values 0 missing
MLOGP	numeric	35 unique values 0 missing
Mv	numeric	31 unique values 0 missing
nCb.	numeric	6 unique values 0 missing
nCsp2	numeric	13 unique values 0 missing
NssCH2	numeric	8 unique values 0 missing
PDI	numeric	35 unique values 0 missing
P_VSA_p_3	numeric	37 unique values 0 missing
P_VSA_v_3	numeric	37 unique values 0 missing
SIC3	numeric	27 unique values 0 missing
SsCl	numeric	10 unique values 0 missing
ATS2m	numeric	35 unique values 0 missing
IC5	numeric	30 unique values 0 missing
DLS_cons	numeric	20 unique values 0 missing
ARR	numeric	18 unique values 0 missing
ZM1Mad	numeric	35 unique values 0 missing
ATS1m	numeric	36 unique values 0 missing
ATS4m	numeric	38 unique values 0 missing
ATS8v	numeric	34 unique values 0 missing
CATS2D_06_LL	numeric	6 unique values 0 missing
Eig04_EA.bo.	numeric	32 unique values 0 missing
Eig07_AEA.bo.	numeric	30 unique values 0 missing
Eig07_EA.bo.	numeric	32 unique values 0 missing
Eig07_EA.ed.	numeric	29 unique values 0 missing
Eig13_AEA.dm.	numeric	29 unique values 0 missing
Eta_alpha	numeric	30 unique values 0 missing
Eta_FL_A	numeric	31 unique values 0 missing
GGI10	numeric	12 unique values 0 missing
GGI3	numeric	27 unique values 0 missing
MWC02	numeric	20 unique values 0 missing
piPC01	numeric	25 unique values 0 missing
RDSQ	numeric	30 unique values 0 missing
SCBO	numeric	25 unique values 0 missing
SM02_AEA.bo.	numeric	29 unique values 0 missing
SM02_AEA.ri.	numeric	29 unique values 0 missing
SM03_AEA.bo.	numeric	29 unique values 0 missing
SM14_AEA.ri.	numeric	32 unique values 0 missing
SpAD_AEA.ri.	numeric	37 unique values 0 missing
SpAD_EA	numeric	30 unique values 0 missing
SpAD_EA.bo.	numeric	32 unique values 0 missing
SpMax6_Bh.m.	numeric	38 unique values 0 missing
SpMax7_Bh.p.	numeric	37 unique values 0 missing
SpMax8_Bh.m.	numeric	34 unique values 0 missing
X3sol	numeric	35 unique values 0 missing
X4	numeric	30 unique values 0 missing
X4sol	numeric	35 unique values 0 missing
X5sol	numeric	35 unique values 0 missing
XMOD	numeric	36 unique values 0 missing
ZM1	numeric	20 unique values 0 missing
ZM2Mad	numeric	37 unique values 0 missing
GATS5s	numeric	37 unique values 0 missing
BIC5	numeric	27 unique values 0 missing
C.024	numeric	8 unique values 0 missing
CATS2D_09_LL	numeric	5 unique values 0 missing
D.Dtr06	numeric	20 unique values 0 missing
Eig02_EA.bo.	numeric	30 unique values 0 missing
Eig06_AEA.ed.	numeric	30 unique values 0 missing
Eig06_AEA.ri.	numeric	37 unique values 0 missing
Hy	numeric	28 unique values 0 missing
MATS4e	numeric	35 unique values 0 missing
MATS4i	numeric	37 unique values 0 missing
MATS4s	numeric	36 unique values 0 missing
Mi	numeric	29 unique values 0 missing
Mp	numeric	33 unique values 0 missing
NaaCH	numeric	8 unique values 0 missing
nBnz	numeric	4 unique values 0 missing
nCar	numeric	9 unique values 0 missing
nCbH	numeric	7 unique values 0 missing
NsssCH	numeric	4 unique values 0 missing
PCR	numeric	30 unique values 0 missing
P_VSA_e_2	numeric	37 unique values 0 missing
P_VSA_i_2	numeric	37 unique values 0 missing
P_VSA_MR_2	numeric	17 unique values 0 missing
P_VSA_MR_6	numeric	22 unique values 0 missing
SaaCH	numeric	15 unique values 0 missing
SAdon	numeric	10 unique values 0 missing
SM12_AEA.ri.	numeric	30 unique values 0 missing
SpMax2_Bh.m.	numeric	38 unique values 0 missing
SpMin2_Bh.e.	numeric	36 unique values 0 missing
SpMin2_Bh.i.	numeric	33 unique values 0 missing
AECC	numeric	28 unique values 0 missing
DECC	numeric	29 unique values 0 missing
Eig10_AEA.bo.	numeric	29 unique values 0 missing
Eig10_AEA.ri.	numeric	36 unique values 0 missing
HVcpx	numeric	30 unique values 0 missing
ICR	numeric	29 unique values 0 missing
JGI9	numeric	8 unique values 0 missing
SNar	numeric	21 unique values 0 missing
SpMax2_Bh.e.	numeric	35 unique values 0 missing
SpMax2_Bh.i.	numeric	37 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

127

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

126

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

3.18

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.09

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

EquivalentNumberOfAtts

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

MeanSkewnessOfNumericAtts

0.44

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.06

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

6.19

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.31

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.47

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.83

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

MaxKurtosisOfNumericAtts

10.32

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

268.64

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.13

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.21

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.51

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.93

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.79

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.75

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.22

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

74.69

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.61

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.72

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

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.87

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.

MeanKurtosisOfNumericAtts

0.76

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanMeansOfNumericAtts

14.35

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.25

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.46

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.3

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

Show all 62 properties