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-CHEMBL3267

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: CHEMBL3267 (TID: 11939), and it has 1273 rows and 137 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.

139 features

pXC50 (target)	numeric	605 unique values 0 missing
molecule_id (row identifier)	nominal	1273 unique values 0 missing
Eig07_AEA.bo.	numeric	546 unique values 0 missing
Eig07_EA	numeric	555 unique values 0 missing
SM15_AEA.bo.	numeric	555 unique values 0 missing
Eig03_EA.bo.	numeric	548 unique values 0 missing
SM13_AEA.ri.	numeric	548 unique values 0 missing
Eig08_EA.ed.	numeric	739 unique values 0 missing
SM03_AEA.ri.	numeric	739 unique values 0 missing
Eig07_EA.bo.	numeric	600 unique values 0 missing
X4A	numeric	39 unique values 0 missing
nN	numeric	12 unique values 0 missing
Eig08_AEA.ed.	numeric	636 unique values 0 missing
Eig08_AEA.ri.	numeric	701 unique values 0 missing
CATS2D_06_DA	numeric	7 unique values 0 missing
P_VSA_m_2	numeric	1073 unique values 0 missing
CATS2D_02_DA	numeric	8 unique values 0 missing
GGI9	numeric	351 unique values 0 missing
SdO	numeric	752 unique values 0 missing
O.058	numeric	5 unique values 0 missing
P_VSA_e_3	numeric	302 unique values 0 missing
NdO	numeric	5 unique values 0 missing
NssNH	numeric	5 unique values 0 missing
Eig07_AEA.ri.	numeric	696 unique values 0 missing
Eig07_EA.ri.	numeric	693 unique values 0 missing
GATS3m	numeric	445 unique values 0 missing
PW4	numeric	74 unique values 0 missing
Eig08_EA.bo.	numeric	598 unique values 0 missing
SpMin6_Bh.e.	numeric	500 unique values 0 missing
C.031	numeric	3 unique values 0 missing
DLS_06	numeric	4 unique values 0 missing
C.027	numeric	6 unique values 0 missing
DECC	numeric	615 unique values 0 missing
ICR	numeric	494 unique values 0 missing
SpMax4_Bh.p.	numeric	574 unique values 0 missing
SpMax3_Bh.m.	numeric	450 unique values 0 missing
PW3	numeric	83 unique values 0 missing
TPSA.Tot.	numeric	583 unique values 0 missing
Eig10_EA.ed.	numeric	700 unique values 0 missing
SM05_AEA.ri.	numeric	700 unique values 0 missing
Eta_beta	numeric	159 unique values 0 missing
P_VSA_s_6	numeric	526 unique values 0 missing
Eig01_AEA.dm.	numeric	434 unique values 0 missing
SpMax_AEA.dm.	numeric	434 unique values 0 missing
DLS_02	numeric	5 unique values 0 missing
P_VSA_i_4	numeric	374 unique values 0 missing
nHet	numeric	16 unique values 0 missing
GATS8p	numeric	598 unique values 0 missing
SpMax5_Bh.i.	numeric	558 unique values 0 missing
SpMax4_Bh.v.	numeric	583 unique values 0 missing
DLS_07	numeric	2 unique values 0 missing
SpMax5_Bh.e.	numeric	583 unique values 0 missing
nPyridines	numeric	4 unique values 0 missing
SM10_EA.dm.	numeric	257 unique values 0 missing
SpDiam_AEA.dm.	numeric	437 unique values 0 missing
SM14_EA.dm.	numeric	215 unique values 0 missing
SpMax5_Bh.v.	numeric	573 unique values 0 missing
SRW09	numeric	95 unique values 0 missing
SpMin6_Bh.p.	numeric	477 unique values 0 missing
nCconj	numeric	9 unique values 0 missing
C.	numeric	141 unique values 0 missing
SM08_EA.dm.	numeric	309 unique values 0 missing
TPSA.NO.	numeric	559 unique values 0 missing
P_VSA_s_5	numeric	46 unique values 0 missing
RDCHI	numeric	736 unique values 0 missing
SAacc	numeric	616 unique values 0 missing
MATS8p	numeric	541 unique values 0 missing
n135.Triazines	numeric	2 unique values 0 missing
nBM	numeric	29 unique values 0 missing
Uc	numeric	29 unique values 0 missing
Eig06_EA.bo.	numeric	570 unique values 0 missing
SpMax6_Bh.i.	numeric	541 unique values 0 missing
SpMax3_Bh.s.	numeric	434 unique values 0 missing
X2sol	numeric	846 unique values 0 missing
Eig01_EA.dm.	numeric	95 unique values 0 missing
SpMax_EA.dm.	numeric	95 unique values 0 missing
SM12_EA.dm.	numeric	237 unique values 0 missing
ZM1Per	numeric	1149 unique values 0 missing
GATS8v	numeric	544 unique values 0 missing
Eig09_EA	numeric	557 unique values 0 missing
SM03_AEA.dm.	numeric	557 unique values 0 missing
CATS2D_09_DA	numeric	8 unique values 0 missing
piPC07	numeric	700 unique values 0 missing
Eig11_AEA.ed.	numeric	570 unique values 0 missing
D.Dtr06	numeric	887 unique values 0 missing
ATS8p	numeric	901 unique values 0 missing
JGI9	numeric	22 unique values 0 missing
Eig13_AEA.dm.	numeric	689 unique values 0 missing
Eig12_EA.ed.	numeric	665 unique values 0 missing
SM07_AEA.ri.	numeric	665 unique values 0 missing
DLS_03	numeric	4 unique values 0 missing
S3K	numeric	943 unique values 0 missing
SpMax1_Bh.m.	numeric	312 unique values 0 missing
nN.C.N.	numeric	2 unique values 0 missing
ZM2Per	numeric	1176 unique values 0 missing
piPC08	numeric	734 unique values 0 missing
Eig08_AEA.bo.	numeric	551 unique values 0 missing
Eta_betaP	numeric	52 unique values 0 missing
SpMax5_Bh.p.	numeric	568 unique values 0 missing
nSO2N	numeric	2 unique values 0 missing
nHAcc	numeric	14 unique values 0 missing
LLS_02	numeric	5 unique values 0 missing
GGI10	numeric	244 unique values 0 missing
P_VSA_LogP_4	numeric	430 unique values 0 missing
SaasC	numeric	1113 unique values 0 missing
piPC09	numeric	732 unique values 0 missing
X0sol	numeric	546 unique values 0 missing
nS	numeric	3 unique values 0 missing
Vindex	numeric	212 unique values 0 missing
Eig12_EA.ri.	numeric	716 unique values 0 missing
Eig14_AEA.ri.	numeric	743 unique values 0 missing
SpMax6_Bh.e.	numeric	556 unique values 0 missing
Eig07_AEA.dm.	numeric	675 unique values 0 missing
SpMax6_Bh.p.	numeric	565 unique values 0 missing
C.020	numeric	2 unique values 0 missing
SpMin4_Bh.e.	numeric	505 unique values 0 missing
SpDiam_EA.dm.	numeric	109 unique values 0 missing
SpMin5_Bh.i.	numeric	539 unique values 0 missing
SpMin5_Bh.v.	numeric	492 unique values 0 missing
Yindex	numeric	476 unique values 0 missing
Eig08_EA	numeric	560 unique values 0 missing
SM02_AEA.dm.	numeric	560 unique values 0 missing
Eig10_EA.ri.	numeric	721 unique values 0 missing
Psi_i_0	numeric	1029 unique values 0 missing
X3A	numeric	44 unique values 0 missing
Eig10_EA	numeric	539 unique values 0 missing
SM04_AEA.dm.	numeric	539 unique values 0 missing
SaaN	numeric	979 unique values 0 missing
Eig14_EA.bo.	numeric	618 unique values 0 missing
ZM1V	numeric	219 unique values 0 missing
SM06_EA.dm.	numeric	348 unique values 0 missing
Eig06_EA.ed.	numeric	737 unique values 0 missing
SM15_AEA.dm.	numeric	737 unique values 0 missing
ZM1Mad	numeric	1098 unique values 0 missing
CATS2D_06_DP	numeric	3 unique values 0 missing
P_VSA_p_2	numeric	568 unique values 0 missing
MATS1m	numeric	218 unique values 0 missing
ATS2m	numeric	632 unique values 0 missing
CATS2D_02_DD	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1273

Number of instances (rows) of the dataset.

NumberOfFeatures

139

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

138

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

4.83

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

0.81

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

176.72

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.23

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.85

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

0.98

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

1.55

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

26.93

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.44

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.23

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

AutoCorrelation

0.2

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.34

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

Dimensionality

0.11

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.2

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.78

Second quartile (Median) of means 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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

8.03

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

0.13

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.97

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.55

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

MaxKurtosisOfNumericAtts

33.39

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.08

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

699.94

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

1.68

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

99.28

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.4

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.14

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.72

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties