Sr​/Principal Scientist, Computational Chemistry

JOB SUMMARY

We are seeking a skilled and highly motivated Computational Chemist to join our Computational Sciences group at the Iambic Therapeutics headquarters in San Diego. You will be a key player in the application of advanced ligand and structure-based techniques to drive our drug discovery efforts. You will play an active role in the research teams pursuing important therapeutics across multiple indications.

You will work in a cross-functional team, collaborating closely with machine learning scientists, medicinal chemists and biologists to apply cutting edge SBDD methods across hit identification, lead optimization, and candidate selection phases. This is a hands‑on role, requiring technical expertise in computational chemistry, a strong interest in the application of co‑folding, familiarity with the drug discovery process and a proactive drug‑hunter mindset.

This role is based in our San Diego headquarters.

• Apply a range of ligand and structure-based approaches across hit identification, hit to lead and lead optimization phases (e.g. cheminformatics, pharmacophore modeling, docking and shape-based based virtual screening, de novo molecular design, MD simulation)
• Guide design cycles through the identification of structure‑activity relationships and the integration of computational predictions with bioactivity data
• Partner with medicinal chemists to design, evaluate and prioritize virtual libraries, and propose actionable molecular designs
• Partner with ML scientists to integrate SBDD methods with our proprietary transformer-based property prediction technology (Enchant)
• Leverage and evolve our proprietary protein‑ligand co‑folding technology (Neural
  
  PLexer) to yield novel and actionable structural hypotheses
• Translate scientific questions into computational workflows and deliver actionable results
• Present results to project teams, explaining methods, implications and recommendations
• Develop, validate, and maintain computational workflows and tools

Required:

• PhD or equivalent degree in computational chemistry (or related field) with 5+ years of experience working in an industry drug discovery environment
• Experience supporting active small molecule drug discovery programs
• Experience with ligand and structure based design tools
• Python programming

Strongly preferred:

• Familiarity with MOE molecular modeling package
• Familiarity with MD simulation and advanced binding affinity prediction methods (e.g. MM/GBSA)
• Experience with ML-augmented small molecule discovery
• Experience in the application of co-folding for small molecule discovery

Iambic is a clinical-stage life‑science and technology company developing novel medicines using its AI‑driven discovery and development platform. Based in San Diego and founded in 2020, Iambic has assembled a world‑class team that unites pioneering AI experts and experienced drug hunters. The Iambic platform has demonstrated delivery of new drug candidates to human clinical trials with unprecedented speed and across multiple target classes and mechanisms of action.

Iambic is advancing a pipeline of potential best‑in‑class and first‑in‑class clinical assets, both internally and in partnership, to address urgent unmet patient need. Learn more about the Iambic team, platform, pipeline, and partnerships .

Our mission is to deliver better medicines through innovations in AI‑based discovery technologies. The culture and work at Iambic Therapeutics are profoundly strengthened by the diversity of our people and our differences in background, culture, national origin, religion, sexual orientation, and life experiences. We are committed to building an inclusive environment where a diverse group of talented humans work together to discover therapeutics and create technologies.

We offer industry‑leading competitive pay, company paid healthcare, flexible spending accounts, voluntary life insurance, 401K matching and uncapped vacation to our team. We are in a brand‑new state‑of‑the‑art facility in beautiful San Diego with an onsite gym, dining and easy access to great places to live and play.