Research Scientist II​/Senior, Computational Chemistry

JOB SUMMARYWe 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 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, experience with or strong interest in applying modern co-folding approaches, familiarity with the drug discovery process and a proactive drug-hunter mindset. This role will involve engagement in external partnerships.

This position will be based in our San Diego Headquarters, with exceptions for outstanding candidates to work remotely.

KEY 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 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 (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 QUALIFICATIONS

Required:

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; must be able to articulate complex scientific concepts, technical challenges, and results clearly and concisely to diverse audiences.

Strongly preferred:

Industry experience supporting active drug discovery programs

Experience with molecular modeling platforms such as MOE, Schrödinger, Open Eye, 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 discoveryABOUT 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 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…