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Overview

Are you an experienced Staff Computational Chemist with a passion for designing real molecules and seeing them made within days, not months? Do you thrive at the intersection of CADD, AI-driven design, and automation? This is a rare opportunity to join a pioneering deep-tech company where your work directly shapes the future of drug discovery. We are looking for a Staff CADD Scientist to take ownership of computational strategy, integrating cutting-edge simulation and machine learning into a platform that closes the design-make-test loop at unprecedented speed.

The Employer

Our client is a Series B deep-tech company transforming chemical discovery by combining AI, robotics, and the largest ever-growing database of chemical programs. Their state-of-the-art robotic facility in Glasgow provides a high-throughput bridge from in silico models to physically synthesised compounds, giving scientists a unique ability to turn design into reality faster than traditional pharma methods. With a San Francisco base (hybrid) and UK site, this is an ambitious, impact-driven environment at the forefront of AI and chemistry.

Qualifications & Experience

• PhD (or equivalent) in Computational Chemistry, Structural Biology, Biophysics, Physics, or related discipline.
• 8+ years hands‑on experience in CADD for small‑molecule drug discovery, including strategy ownership and delivery.
• Expertise across structure- and ligand-based design plus proficiency with MOE, OpenMM/GROMACS/AMBER, PyMOL.
• Strong Python skills and experience with cheminformatics toolkits (RDKit, OpenEye), GPU-accelerated workflows, and cloud/HPC.
• Familiarity with modern ML for molecular design (GNNs, generative models) and understanding of when they complement traditional methods.
• Proven leadership and experience presenting complex computational reasoning to chemists and partners.

Responsibilities

• Lead computational strategy on drug discovery programmes from hit discovery through lead optimisation.
• Design and prioritise molecules for synthesis; partner with chemists on SAR‑driven hypotheses and MPO.
• Apply CADD methods, docking, pharmacophore, shape and 3D similarity, MD, FEP, QSAR, blending physics and ML‑based approaches.
• Help develop a reproducible, API‑driven computational platform and cost‑efficient GPU/HPC pipelines.
• Mentor junior scientists, influence hiring, and represent the business externally across conferences and partnerships.

Skills / Technical Competencies

• Advanced command of ligand- and structure-based design workflows.
• Proficiency with CADD toolkits, molecular dynamics, and QSAR.
• Strong programming in Python, cheminformatics libraries, and experience with production-level pipelines.
• Cloud/HPC workflow management and GPU acceleration.

Nice to Haves

• Hands‑on FEP experience (FEP+, OpenFE).
• Practical use of generative chemistry models and active learning in iterative design loops.
• Experience integrating CADD tools into API-first platforms and MLOps environments.
• Contributions to peer‑reviewed publications or open-source projects in CADD.