Artificial Intelligence (AI), Biology, Biophysics, Biotech and Pharmaceutical, Candidate Sourcing, Chemical Physics, Chemistry, Computational Chemistry, Cross-Functional, Decision Support, Drug Design, Drug Development, Drug Discovery, Electromagnetic Modeling, Leadership, Physics, Predictive Modeling, Radiography, Scaffolding, Small Molecule Drugs, Small Molecules, Software Design, Translational Research
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Job Type
Full-time
Description
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.
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Prelude Therapeutics Inc