Scientist II/Senior Scientist, Computational Chemistry, Drug Discovery

Your Impact at LILA Lila Sciences is seeking a Scientist, Computational Chemistry, Drug Discovery to help guide, evaluate, and improve AI-driven drug discovery workflows. This person will bring practical computational chemistry experience in a drug discovery context and will work alongside AI systems to make sure agent-generated optimization plans, compound prioritizations, and modeling workflows are chemically and scientifically sensible. The primary mandate is to make agent-guided discovery scientifically useful, while also contributing directly to live drug discovery programs when human computational chemistry leadership is needed. This is a role for someone who can look at an agent-driven drug optimization rollout and answer hard questions: Does this plan make sense? Are the right compounds being prioritized? Are the right modeling tools being used? What additional tools, constraints, or review steps should be built so agents can make better discovery decisions? When needed, this person can also step into an active discovery effort and lead the computational chemistry strategy for pursuing a drug program. The role spans docking, virtual screening, SAR modeling, molecular property prediction, compound prioritization, medicinal chemistry support, live program support, and, most centrally, the design and supervision of computational chemistry tools for agentic workflows. What You'll Be Building Monitor and review drug discovery agents' computational chemistry workflows, recommendations, and optimization plans for scientific and chemical validity. Evaluate agent-generated drug discovery plans that combine chemistry, biophysics, cofolding, simulation, assay, and low-data model outputs, and determine whether the resulting optimization strategy is scientifically coherent. Advise on compound prioritization across discovery programs, including tradeoffs between potency, selectivity, developability, uncertainty, and experimental feasibility. Define which computational che