Research Scientist II/Senior, Computational Chemistry

JOB SUMMARY

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 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, 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

MISSION & CORE VALUES

PAY AND BENEFITS