Research Scientist II/Senior, Computational Chemistry

Location: San Diego HQ or remote within the US. Full-time position in the Computational Chemistry department.

About the role

We are seeking a skilled and highly motivated Computational Chemist to join our Computational Sciences group at Iambic Therapeutics. You will be a key player in applying advanced ligand and structure-based techniques to drive our drug discovery efforts. This hands-on role requires technical expertise in computational chemistry, experience with or strong interest in modern co-folding approaches, and a proactive drug-hunter mindset. You will collaborate closely with machine learning scientists, medicinal chemists, and biologists across hit identification, lead optimization, and candidate selection phases. This role may involve engagement in external partnerships.

Responsibilities

• 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, shape-based virtual screening, de novo molecular design, MD simulation).
• Guide design cycles through the identification of structure-activity relationships and 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 (NeuralPLexer) to yield novel and actionable structural hypotheses.
• Translate scientific questions into computational workflows and deliver actionable results.
• Present results to internal project teams and external partners, explaining methods, implications, and recommendations.
• Develop, validate, and maintain computational workflows and tools.

Requirements

• PhD or equivalent degree in computational chemistry (or related field) with 2+ years of relevant experience in drug discovery.
• Experience supporting active small molecule drug discovery programs.
• Experience with ligand and structure-based design tools.
• Proficiency in Python for scientific computing, data analysis, and computational workflow development.
• Excellent written and verbal communication skills; ability to articulate complex scientific concepts clearly and concisely to diverse audiences.

Preferred Qualifications

• Industry experience supporting active drug discovery programs.
• Experience with molecular modeling platforms such as MOE, Schrödinger, OpenEye, or equivalent tools.
• Familiarity with MD simulation, molecular docking, and advanced binding affinity prediction methods (e.g., MM/GBSA, FEP).
• Experience with ML-augmented small molecule discovery.

About Iambic Therapeutics

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 uniting pioneering AI experts and experienced drug hunters. The Iambic platform has demonstrated delivery of new drug candidates to human clinical trials with unprecedented speed 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 needs.

Our mission is to deliver better medicines through innovations in AI-based discovery technologies. We are committed to building an inclusive environment where a diverse group of talented individuals collaborate to discover therapeutics and create technologies.

Pay and Benefits

• Competitive pay with a compensation range of $124K – $172K, depending on experience.
• Company-paid healthcare.
• Flexible spending accounts.
• Voluntary life insurance.
• 401K matching.
• Uncapped vacation.

Our brand-new, state-of-the-art facility in San Diego features an onsite gym, dining, and easy access to great living and recreational areas.