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AI has transformed many areas of science, but its impact on real-world small molecule drug discovery remains nuanced. Many discovery programs operate in low-data regimes where small structural changes have large effects-conditions that challenge current AI methods.
Using case studies from orexin antagonists & PDE10 inhibitors, this talk explores how close integration of computational & medicinal chemistry, combined with deep understanding of molecular shape & protein-ligand interactions, enabled targeted molecular design & outsized gains in efficacy & selectivity. The talk highlights both the limitations of today's AI approaches & where AI can meaningfully complement human expertise.
Join NYAGIM for our 2026 Q1 event to hear a grounded, experience-based perspective on the real role of AI in drug discovery & connect with the local computational chemistry & informatics community.
Speaker
Speaker
Georgia McGaughey Nicholls, Ph.D.
Georgia is a board director & scientific advisor with deep expertise in aligning governance, investment strategy, & data-driven decision-making to deliver scientific impact & business value. She currently serves on the boards of Growing Up New Mexico, Silent Spring Institute (Nominating, Executive Search, & Audit Committees), & Little Sparrows Technology, & holds advisory roles with the Cleveland Clinic Lerner Research Institute, Ventus Therapeutics (SAB Chair), Superluminal Medicines, & the NIH as a long-standing grants reviewer.
With over 30 years of experience at Pfizer, Merck, & Vertex, Georgia is a recognized leader in drug discovery & digital transformation. She has built & led global research data science teams spanning small-molecule, cell, & genetic therapies, guiding programs from early research through FDA approval, with particular strength in rare diseases & AI-enabled discovery. Her career highlights include founding Vertex's research data science organization, contributing to marketed medicines such as Belsomra & Trikafta, publishing ~100 peer-reviewed papers, co-inventing eight patents, & receiving multiple leadership & diversity awards.
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