Research Scientist II/Senior, Computational Chemistry
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Before you apply
SalaryNo pay range posted
LocationSan Diego HQ
Work modehybrid
Typefull-time
SenioritySenior
Experience2+ yrs
DepartmentScience
Company size201–500 people
PostedAug 15, 2026 · 2mo ago
Verified live20h ago
At a glanceSummarised by Seekless from the posting.
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
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
Skills
Python
MOE
Schrödinger
OpenEye
MM/GBSA
FEP
Benefits
Health insurance
Flexible spending accounts
Life insurance
401(k)
Unlimited PTO
About the role
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.
Responsibilities
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
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Partner with ML scientists to integrate SBDD methods with our proprietary transformer-based property prediction technology (Enchant)
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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
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.
Nice to have
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 the company
ABOUT IAMBIC THERAPEUTICS
Iambic Therapeutics (Nasdaq: IAM) is a technology and clinical-stage life sciences company headquartered in San Diego. By utilizing molecular superintelligence — integrating proprietary AI with automated, scalable chemistry and biology experimentation — our platform is designed to address the totality of drug discovery and development. At Iambic, we are building an engine that is designed to power the future of medicine. Learn more at iambic.ai.
MISSION & VALUES
Our mission is to make better technology for better medicines. Three values guide how we work:
•
Bold. We are courageous, take thoughtful risks, and approach challenges with tenacity.
•
Innovative. We are creative and find new solutions that deliver impact.
•
Collaborative. We respect one another and partner with integrity.
We value the range of perspectives our people bring, and we work to build an environment where every team member can contribute and grow.
Benefits
PAY AND BENEFITS
The pay range for this role is listed above. Actual pay depends on factors including experience, skills, and location. Eligible employees in the U.S. receive company-paid medical coverage, flexible spending accounts, voluntary life insurance, 401(k) matching and flexible time off. We are in a brand-new state-of-the art facility in beautiful San Diego with a community gym, dining, and easy access to great places to live and play.
Legal
EQUAL OPPORTUNITY
Iambic is an equal opportunity employer. We consider all qualified applicants without regard to race, color, religion, sex, sexual orientation, gender identity or expression, national origin, ancestry, age, disability, medical condition, genetic information, marital status, veteran or military status, or any other characteristic protected by law.