Job Details

We are seeking a highly accomplished and hands‑on Executive Director of Computational Chemistry to build and lead our computational drug discovery capabilities in a fast‑growing biotech environment. This leader will drive the design of novel small molecules against high‑value biological targets using structure‑based drug design (SBDD), physics‑based modeling, and cutting‑edge AI/ML approaches.

The successful candidate will directly contribute to active discovery programs while also leading the implementation of AI tools across the discovery organization. The Executive Director will serve as both a scientific driver and a platform builder, partnering closely with Medicinal Chemistry, Biology, Structural Biology, and executive leadership to accelerate pipeline progression.

Key Responsibilities

Scientific & Strategic Leadership

• Define and execute computational chemistry strategy from target validation through candidate nomination.
• Lead structure‑based drug design efforts to enable hit identification and lead optimization.
• Identify, evaluate, and deploy AI tools across medicinal chemistry, biology, DMPK, and translational research.

Hands‑On Drug Design

• Personally contribute to programs using molecular docking, virtual screening, molecular dynamics, and free energy methods (FEP/TI).
• Leverage structural biology data (X‑ray, cryo‑EM, homology models, AlphaFold) to guide rational design.
• Drive scaffold hopping, de novo design, and multi‑parameter optimization strategies.
• Implement generative chemistry, predictive ADME/Tox models, and decision‑support systems.
• Promote AI adoption and literacy across the R&D organization.

Requirements

• Ph.D. in Computational Chemistry, Biophysics, Chemical Physics, or related discipline.
• 5–20 years of industry experience supporting small‑molecule drug discovery.
• Demonstrated success partnering with medicinal chemistry programs that have advanced into clinical development.
• Deep expertise in SBDD, docking, molecular dynamics, FEP, and cheminformatics.
• Strong working knowledge of AI/ML applications in molecular design, generative chemistry, and predictive modeling.
• Hands‑on leader who remains scientifically engaged.
• Strong cross‑functional collaborator with executive presence.
• Passionate about building AI‑enabled drug discovery platforms that deliver transformative therapeutics.