MolFPG: Multi-level fingerprint-based Graph Transformer for accurate and robust drug toxicity prediction
Saisai Teng, Chenglin Yin, Yu Wang, Xiandong Chen, Zhongmin Yan, Lizhen Cui, Leyi Wei
Topics & Concepts
InterpretabilityComputer scienceDrugDrug toxicityGraphMachine learningArtificial intelligenceToxicityPharmacologyTheoretical computer scienceChemistryMedicineOrganic chemistryComputational Drug Discovery MethodsMetabolomics and Mass Spectrometry StudiesMachine Learning in Materials Science