Drug Induced Autoimmunity Prediction

About

This dataset comprises molecular descriptors generated using RDKit, specifically curated for the study of drug-induced autoimmunity through ensemble machine learning approaches. It is divided into a training set and a testing set, containing numerical features that represent molecular properties and structural characteristics of drugs. The dataset supports predictive modeling tasks aimed at identifying potential autoimmune risks associated with drug candidates. These molecular descriptors include physicochemical properties, providing a comprehensive foundation for machine learning analysis. The dataset facilitates the development of interpretable models for drug toxicity prediction, contributing to advancements in computational toxicology and drug safety assessment.

Subject Area

Health and Medicine

Instances

477

Features

195

Data Types

Tabular

Tasks

Classification

Feature Types

Categorical

Features

Name	Role	Type	Units	Missing Values
Label	Target	Binary	-	Yes
SMILES	Id	Categorical	-	Yes
BalabanJ	Feature	Continuous	-	No
BertzCT	Feature	Continuous	-	No
Chi0	Feature	Continuous	-	No
Chi0n	Feature	Continuous	-	No
Chi0v	Feature	Continuous	-	No
Chi1	Feature	Continuous	-	No
Chi1n	Feature	Continuous	-	No
Chi1v	Feature	Continuous	-	No
Chi2n	Feature	Continuous	-	No
Chi2v	Feature	Continuous	-	No
Chi3n	Feature	Continuous	-	No
Chi3v	Feature	Continuous	-	No
Chi4n	Feature	Continuous	-	No
Chi4v	Feature	Continuous	-	No
EState_VSA1	Feature	Continuous	-	No
EState_VSA10	Feature	Continuous	-	No
EState_VSA11	Feature	Binary	-	No
EState_VSA2	Feature	Continuous	-	No
EState_VSA3	Feature	Continuous	-	No
EState_VSA4	Feature	Continuous	-	No
EState_VSA5	Feature	Continuous	-	No
EState_VSA6	Feature	Continuous	-	No
EState_VSA7	Feature	Continuous	-	No
EState_VSA8	Feature	Continuous	-	No
EState_VSA9	Feature	Continuous	-	No
ExactMolWt	Feature	Continuous	-	No
FractionCSP3	Feature	Continuous	-	No
HallKierAlpha	Feature	Continuous	-	No
HeavyAtomCount	Feature	Integer	-	No
HeavyAtomMolWt	Feature	Continuous	-	No
Ipc	Feature	Integer	-	No
Kappa1	Feature	Continuous	-	No
Kappa2	Feature	Continuous	-	No
Kappa3	Feature	Continuous	-	No
LabuteASA	Feature	Continuous	-	No
MaxAbsEStateIndex	Feature	Continuous	-	No
MaxAbsPartialCharge	Feature	Continuous	-	No
MaxEStateIndex	Feature	Continuous	-	No
MaxPartialCharge	Feature	Continuous	-	No
MinAbsEStateIndex	Feature	Continuous	-	No
MinAbsPartialCharge	Feature	Continuous	-	No
MinEStateIndex	Feature	Continuous	-	No
MinPartialCharge	Feature	Continuous	-	No
MolLogP	Feature	Continuous	-	No
MolMR	Feature	Continuous	-	No
MolWt	Feature	Continuous	-	No
NHOHCount	Feature	Binary	-	No
NOCount	Feature	Integer	-	No
NumAliphaticCarbocycles	Feature	Binary	-	No
NumAliphaticHeterocycles	Feature	Binary	-	No
NumAliphaticRings	Feature	Binary	-	No
NumAromaticCarbocycles	Feature	Integer	-	No
NumAromaticHeterocycles	Feature	Binary	-	No
NumAromaticRings	Feature	Integer	-	No
NumHAcceptors	Feature	Integer	-	No
NumHDonors	Feature	Binary	-	No
NumHeteroatoms	Feature	Integer	-	No
NumRadicalElectrons	Feature	Binary	-	No
NumRotatableBonds	Feature	Integer	-	No
NumSaturatedCarbocycles	Feature	Binary	-	No
NumSaturatedHeterocycles	Feature	Binary	-	No
NumSaturatedRings	Feature	Binary	-	No
NumValenceElectrons	Feature	Integer	-	No
PEOE_VSA1	Feature	Continuous	-	No
PEOE_VSA10	Feature	Continuous	-	No
PEOE_VSA11	Feature	Binary	-	No
PEOE_VSA12	Feature	Binary	-	No
PEOE_VSA13	Feature	Binary	-	No
PEOE_VSA14	Feature	Continuous	-	No
PEOE_VSA2	Feature	Continuous	-	No
PEOE_VSA3	Feature	Continuous	-	No
PEOE_VSA4	Feature	Continuous	-	No
PEOE_VSA5	Feature	Continuous	-	No
PEOE_VSA6	Feature	Continuous	-	No
PEOE_VSA7	Feature	Continuous	-	No
PEOE_VSA8	Feature	Continuous	-	No
PEOE_VSA9	Feature	Continuous	-	No
RingCount	Feature	Integer	-	No
SMR_VSA1	Feature	Continuous	-	No
SMR_VSA10	Feature	Continuous	-	No
SMR_VSA2	Feature	Binary	-	No
SMR_VSA3	Feature	Continuous	-	No
SMR_VSA4	Feature	Continuous	-	No
SMR_VSA5	Feature	Continuous	-	No
SMR_VSA6	Feature	Binary	-	No
SMR_VSA7	Feature	Continuous	-	No
SMR_VSA8	Feature	Binary	-	No
SMR_VSA9	Feature	Binary	-	No
SlogP_VSA1	Feature	Continuous	-	No
SlogP_VSA10	Feature	Continuous	-	No
SlogP_VSA11	Feature	Binary	-	No
SlogP_VSA12	Feature	Binary	-	No
SlogP_VSA2	Feature	Continuous	-	No
SlogP_VSA3	Feature	Continuous	-	No
SlogP_VSA4	Feature	Binary	-	No
SlogP_VSA5	Feature	Continuous	-	No
SlogP_VSA6	Feature	Continuous	-	No
SlogP_VSA7	Feature	Binary	-	No
SlogP_VSA8	Feature	Binary	-	No
SlogP_VSA9	Feature	Binary	-	No
TPSA	Feature	Continuous	-	No
VSA_EState1	Feature	Binary	-	No
VSA_EState10	Feature	Continuous	-	No
VSA_EState2	Feature	Binary	-	No
VSA_EState3	Feature	Binary	-	No
VSA_EState4	Feature	Binary	-	No
VSA_EState5	Feature	Binary	-	No
VSA_EState6	Feature	Binary	-	No
VSA_EState7	Feature	Binary	-	No
VSA_EState8	Feature	Continuous	-	No
VSA_EState9	Feature	Continuous	-	No
fr_Al_COO	Feature	Binary	-	No
fr_Al_OH	Feature	Binary	-	No
fr_Al_OH_noTert	Feature	Binary	-	No
fr_ArN	Feature	Binary	-	No
fr_Ar_COO	Feature	Binary	-	No
fr_Ar_N	Feature	Binary	-	No
fr_Ar_NH	Feature	Binary	-	No
fr_Ar_OH	Feature	Binary	-	No
fr_COO	Feature	Binary	-	No
fr_COO2	Feature	Binary	-	No
fr_C_O	Feature	Binary	-	No
fr_C_O_noCOO	Feature	Binary	-	No
fr_C_S	Feature	Binary	-	No
fr_HOCCN	Feature	Binary	-	No
fr_Imine	Feature	Binary	-	No
fr_NH0	Feature	Integer	-	No
fr_NH1	Feature	Binary	-	No
fr_NH2	Feature	Binary	-	No
fr_N_O	Feature	Binary	-	No
fr_Ndealkylation1	Feature	Binary	-	No
fr_Ndealkylation2	Feature	Binary	-	No
fr_Nhpyrrole	Feature	Binary	-	No
fr_SH	Feature	Binary	-	No
fr_aldehyde	Feature	Binary	-	No
fr_alkyl_carbamate	Feature	Binary	-	No
fr_alkyl_halide	Feature	Integer	-	No
fr_allylic_oxid	Feature	Binary	-	No
fr_amide	Feature	Binary	-	No
fr_amidine	Feature	Binary	-	No
fr_aniline	Feature	Binary	-	No
fr_aryl_methyl	Feature	Binary	-	No
fr_azide	Feature	Binary	-	No
fr_azo	Feature	Binary	-	No
fr_barbitur	Feature	Binary	-	No
fr_benzene	Feature	Integer	-	No
fr_benzodiazepine	Feature	Binary	-	No
fr_bicyclic	Feature	Binary	-	No
fr_diazo	Feature	Binary	-	No
fr_dihydropyridine	Feature	Binary	-	No
fr_epoxide	Feature	Binary	-	No
fr_ester	Feature	Binary	-	No
fr_ether	Feature	Binary	-	No
fr_furan	Feature	Binary	-	No
fr_guanido	Feature	Binary	-	No
fr_halogen	Feature	Integer	-	No
fr_hdrzine	Feature	Binary	-	No
fr_hdrzone	Feature	Binary	-	No
fr_imidazole	Feature	Binary	-	No
fr_imide	Feature	Binary	-	No
fr_isocyan	Feature	Binary	-	No
fr_isothiocyan	Feature	Binary	-	No
fr_ketone	Feature	Binary	-	No
fr_ketone_Topliss	Feature	Binary	-	No
fr_lactam	Feature	Binary	-	No
fr_lactone	Feature	Binary	-	No
fr_methoxy	Feature	Binary	-	No
fr_morpholine	Feature	Binary	-	No
fr_nitrile	Feature	Binary	-	No
fr_nitro	Feature	Binary	-	No
fr_nitro_arom	Feature	Binary	-	No
fr_nitro_arom_nonortho	Feature	Binary	-	No
fr_nitroso	Feature	Binary	-	No
fr_oxazole	Feature	Binary	-	No
fr_oxime	Feature	Binary	-	No
fr_para_hydroxylation	Feature	Binary	-	No
fr_phenol	Feature	Binary	-	No
fr_phenol_noOrthoHbond	Feature	Binary	-	No
fr_phos_acid	Feature	Binary	-	No
fr_phos_ester	Feature	Binary	-	No
fr_piperdine	Feature	Binary	-	No
fr_piperzine	Feature	Binary	-	No
fr_priamide	Feature	Binary	-	No
fr_prisulfonamd	Feature	Binary	-	No
fr_pyridine	Feature	Binary	-	No
fr_quatN	Feature	Binary	-	No
fr_sulfide	Feature	Binary	-	No
fr_sulfonamd	Feature	Binary	-	No
fr_sulfone	Feature	Binary	-	No
fr_term_acetylene	Feature	Binary	-	No
fr_tetrazole	Feature	Binary	-	No
fr_thiazole	Feature	Binary	-	No
fr_thiocyan	Feature	Binary	-	No
fr_thiophene	Feature	Binary	-	No
fr_unbrch_alkane	Feature	Binary	-	No