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Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations

Akinori Sato, Tomoyuki Miyao, Swarit Jasial, Kimito Funatsu

2021Journal of Computer-Aided Molecular Design35 citationsDOIOpen Access PDF

Topics & Concepts

Quantitative structure–activity relationshipRepresentation (politics)Molecular descriptorChemical spaceSimilarity (geometry)Virtual screeningProperty (philosophy)Biological systemArtificial intelligenceChemistryComputer scienceComputational chemistryMachine learningDrug discoveryMolecular dynamicsBiologyBiochemistryImage (mathematics)PhilosophyLawPoliticsPolitical scienceEpistemologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemistry and Chemical Engineering
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