Associate Director, Computational Chemistry

The Opportunity:

We are seeking an accomplished and creative Associate Director to join our Computational Chemistry team, reporting to the Head of Computational Chemistry. A core priority of this role is to lead computational support for drug discovery programs, using structure-based drug design to guide compound design and optimization from hit finding through lead optimization. The Associate Director will also lead CompChem’s contribution to TQ, setting computational priorities, coordinating work across TQ efforts, and guiding scientific decisions.

As a leader within our Computational Chemistry team, you will:

• Serve as a computational chemistry lead on multidisciplinary discovery teams, shaping project direction and compound design from hit finding through lead optimization. Integrate SAR, structural, biophysical, biochemical, and ADME/PK data to guide prioritization of Ro5 and bRo5 molecules.

• Lead CompChem’s contribution to TQ, translating discovery strategy into computational objectives, work plans, and milestones. Coordinate execution across TQ efforts and be accountable for the quality, timeliness, and scientific impact of the work.

• Partner with medicinal chemistry, structural biology, biology, and screening leaders to define key scientific questions, resolve complex discovery challenges, and recommend priorities. Communicate evidence, uncertainties, and trade-offs to project teams and senior leadership.

• Establish and advance hit-finding strategies for novel protein and protein-protein interaction targets, including structure-based and ligand-based virtual screening and the design of diverse chemical libraries.

• Guide the evaluation, development, and application of computational methods, including molecular dynamics, enhanced sampling, and free energy calculations. Remain hands-on in solving challenging modeling and molecular design problems.

• Collaborate with Advanced Analytics to develop, validate, and apply AI/ML methods that address computational chemistry and drug discovery needs.

• Set computational priorities across assigned discovery programs and TQ responsibilities, in alignment with the Head of Computational Chemistry and project leads. Identify staffing, compute, software, and external collaboration needs; provide budget and resource recommendations and track delivery against agreed plans.

• Provide scientific leadership and lead cross-functional initiatives. Establish standards for reproducibility, model evaluation, and knowledge sharing, and support the adoption of effective methods across discovery teams.

• Have the opportunity to manage and develop junior scientists, supporting their scientific development and contributions to discovery projects.

Required Skills, Experience and Education:

• Ph.D. in computational chemistry or a related field. 10+ years experience post PhD.

• Substantial computational chemistry experience in the biotechnology or pharmaceutical industry, with demonstrated scientific leadership across discovery programs and a track record of influencing program strategy, advancing compounds, or enabling key discovery decisions.

• Expert knowledge of computational chemistry methods for protein-ligand analysis and molecular design, including docking, virtual screening, pharmacophore modeling, molecular dynamics, and free energy or quantum mechanical calculations.

• Experience developing, validating, and applying AI/ML or data science approaches to drug discovery, with sound judgment in model evaluation, uncertainty, applicability, and experimental validation.

• Strong scientific programming skills in Python or related languages, and experience with computational chemistry, cheminformatics, and machine learning software.

• Demonstrated ability to set scientific priorities, develop work plans, coordinate resources, and lead scientists or cross-functional programs. Ability to influence senior stakeholders and communicate complex findings and recommendations clearly.

• A collaborative leadership style, a record of mentoring scientists, and the ability to balance exploratory research with discovery timelines and deliverables.

Preferred Skills:

• Experience with Ro5 and bRo5 modalities, including macrocycles, molecular glues, tri-complex inhibitors, covalent ligands, or other challenging therapeutic modalities.

• Experience working in HPC or cloud environments and developing scalable computational workflows.

• A record of scientific innovation reflected in patents, publications, presentations, or the adoption of methods that improve discovery outcomes.

• Experience managing direct reports, external scientific collaborations, or budgets.

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