Research Scientist II/Senior, Computational Chemistry

Iambic Therapeutics, Inc; San Diego (CA); Hybrid; USD 140,000 - 190,000; Full time

Benefits offered by this job

Company-paid healthcare

401(k) matching

Uncapped vacation

Job summary

Iambic Therapeutics, Inc. is seeking a Computational Chemist to advance drug discovery using ligand- and structure-based methods.

You will join the Computational Sciences group in San Diego and work with ML scientists, medicinal chemists, and biologists to drive hit identification, lead optimization, and candidate selection. The position emphasizes hands-on chemoinformatics, MD simulation familiarity, and proactive drug-hunter mindset, with remote-work options for outstanding candidates.

Qualifications

• PhD or equivalent 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 articulate complex scientific concepts clearly.

Responsibilities

• Apply ligand and structure-based approaches across hit identification, lead optimization and SAR analyses.
• Guide design cycles through SAR and integration of computational predictions with bioactivity data.
• Collaborate with medicinal chemists to design, evaluate and prioritize virtual libraries and designs.
• Partner with ML scientists to integrate SBDD with transformer-based property prediction tech.
• Develop, validate and maintain computational workflows and tools.
• Present results to project teams and external partners with clear implications and recommendations.
• Engage in external partnerships and contribute to onward discovery strategies.

Skills

Python

Computational chemistry

Drug discovery

Communication

Collaboration

Education

PhD in computational chemistry or related field

Tools

MOE

Schrödinger

OpenEye

Job description

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

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 at iambic.ai.

MISSION & CORE VALUES

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.

PAY AND BENEFITS

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.