Principal Scientist, Computational Chemistry

The Role

We are seeking an Experienced Computational Chemist who thrives at the intersection of molecular modeling, data-driven decision making, and innovative drug design. In this role, you will directly influence discovery programs by generating actionable structure-based insights, developing predictive models, and partnering with multidisciplinary teams to guide molecular design from hits to optimized leads. This is a full-time, on-site position based at our R&D facility in Boulder, Colorado.

Responsibilities

• Apply structure-based and ligand-based drug design methods—including docking, protein modeling, and a range of computational techniques—to support projects from hit discovery through lead optimization.
• Collaborate with project team members, engaging them in iterative structure-based drug design cycles to generate hypotheses, evaluate targets, triage hits, and guide SAR exploration.
• Present modeling insights clearly and effectively to cross-functional project teams, ensuring data is interpreted in the right context.
• Develop, refine, and maintain robust computational workflows on HPC Linux environments, enabling scalable execution of large-scale simulations.
• Train and mentor colleagues on computational chemistry tools, cheminformatics standards, data formats, and key workflow practices.

Qualifications

• Ph.D. in Computational Chemistry or a related field, with 3+ years of relevant industrial experience.
• Expertise in structure-based design, docking, virtual screening, pharmacophore modeling, and other computational approaches for lead optimization.
• Expertise in MOE modeling software, with working knowledge of other commercial and open-source computational chemistry platforms preferred.
• Strong hands-on experience with cheminformatics platforms and tools, including Spotfire.
• Strong programming skills with experience in building custom scripts or automated pipelines, is a plus.
• Proficiency in Linux/UNIX, shell scripting, and HPC frameworks (e.g., SLURM, LSF, PBS/Torque).
• Experience optimizing large computational workloads on cluster or cloud infrastructure.
• Familiarity with molecular representations and cheminformatics standards (SMILES, SDF, descriptors, fragment-based encodings).
• A solid publication record and excellent scientific communication skills.
• Proven effectiveness working within cross-functional, data-driven scientific teams.

Salary Range

$165k - 190k USD

Benefits

Our benefits package includes:

• Competitive salary and bonus
• Stock awards
• Medical, dental, and vision insurance (100% covered)
• Flexible paid time off
• 12 weeks of fully paid parental leave
• Paid family and medical leave for all employees regardless of location
• Company-paid short-term disability coverage for up to 20 weeks
• Wellness programs
• Tuition reimbursement
• Inclusive family-forming support

We are proud to be an Equal Opportunity Employer. Our goal is to have a diverse workforce. We do not discriminate on the basis of race, age, color, religion, national origin, gender, sexual orientation, gender identity or expression, veteran status or disability, or any other status protected under federal, state, or local law. All employment is decided on the basis of qualifications, merit, and business need.