QSAR modeling of toxicities of ionic liquids toward Staphylococcus aureus using SMILES and graph invariants
Shahram Lotfi, Shahin Ahmadi, Parvin Zohrabi
Topics & Concepts
Quantitative structure–activity relationshipChemistryGraphCalibration curveTest setTraining setCorrelation coefficientMolecular graphBiological systemStereochemistryArtificial intelligenceMachine learningChromatographyMathematicsComputer scienceCombinatoricsDetection limitBiologyComputational Drug Discovery MethodsIonic liquids properties and applicationsAnalytical Chemistry and Chromatography