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Medical concepts are systematically categorized using the Medical Dictionary for Regulatory Activities (MedDRA) terminology, with Preferred Terms (PTs) representing granular AE descriptions, hierarchically grouped into High-Level Terms (HLTs), High-Level Group Terms (HLGTs), and System Organ Classes (SOCs) 18,19

Huang et al., 2020)

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Next, QST3 transition state optimization was applied (in the case of Michael acceptors, we always considered the s-cis transitional geometry 60 ) to determine transitional state geometry, and subsequently Gibbs free energies were calculated as described for initial state calculations at standard conditions