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 the company. 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 the company 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 the company

The company (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 the company, we are building an engine that is designed to power the future of medicine. Learn more at the company.ai [link for members]

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.

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.

EQUAL OPPORTUNITY

The company 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.