About Us:

Structure Therapeutics develops life‐changing medicines for patients using advanced structure‐based and computational drug discovery technology. The company’s platform combines the latest advancements in visualization of molecular interactions, computational chemistry, and data integration to design orally available, superior small molecule medicines that overcome current limitations of biologic and peptide drugs. We are advancing a clinical‐stage pipeline of differentiated treatments focused on chronic diseases with high unmet need, including cardiovascular, metabolic, and pulmonary conditions.

Structure Therapeutics is led by an experienced group of international drug innovators and financed by top-tier global life sciences investors. The company completed an initial public offering (IPO) in February 2023. With offices in California and Shanghai, Structure Therapeutics has the benefit of being at the center of life science innovation in both the US and China and capitalizing on the strengths of each geographic location.

Position Summary:

Join us in advancing cutting-edge science at the intersection of GPCR structural biology, computational chemistry, and data science. This role offers a unique opportunity to leverage proprietary GPCR structural data and contribute directly to industry-leading drug discovery R&D.

As part of the CADD & Data Science team, you will use state-of-the-art computational methods to support discovery programs from the earliest exploratory stages through clinical candidate selection. You will collaborate closely with chemistry, structural biology/molecular interactions, and pharmacology/biology teams.

In this interdisciplinary environment, you will ensure the team has the right computational ecosystem, enabling the development and deployment of bespoke tools and workflows for GPCR-focused structure-based drug design and data science. If you are passionate about scientific excellence, innovation, and collaborative problem-solving in a friendly, high-energy environment, we encourage you to apply.

Job Responsibilities:

• Drive the design, development, and deployment of next-generation GPCR structure-based drug design (SBDD) and AI/Cheminformatics technologies, working closely with CADD and Data Science teams to deliver impactful discovery capabilities.
• Create a unified, end-to-end computational workflow integrating co-folding, molecular dynamics (MD), and free-energy perturbation (FEP)—leveraging public and internal GPCR structures, dynamic cryo-EM ensembles, MD trajectories, and co-folding–derived receptor–ligand states.

• Develop, optimise, and apply advanced MD methodologies to analyse dynamic cryo-EM datasets, converting conformational landscapes into structural templates for GPCR SBDD.

• Build and maintain high-performance GPCR co-folding and FEP pipelines, covering model training and fine-tuning, structural database integration, dataset generation and automation, benchmarking, and AL/ML-driven interpretation to support robust receptor–ligand interaction predictions.
• Deploy the integrated Co-Folding–FEP platform across active drug discovery programs, enabling binding-mode prediction, induced-fit modeling, and scalable virtual screening of GPCR ligand libraries to accelerate the identification and prioritisation of high-value candidates.

Qualifications:

Required

For this role we are looking for a candidate with a PhD degree (or equivalent) in a scientific or life sciences discipline with:

• Strong understanding of chemical structures and at least basic knowledge of biological and drug discovery concepts, or the ability to learn quickly.

• Demonstrated expertise in protein–ligand structure modeling, including co-folding methods, with a proven track record of applying these approaches to SBDD/CADD.

• Strong practical experience in MD simulations (setup, parameterization, production, and analysis)
• Hands-on experience with Free Energy Perturbation / related free-energy simulation techniques in biotech/pharma industrial setting.
• Hands-on experience with RDKit or equivalent cheminformatics libraries, including ligand preparation, feature generation, and molecular manipulation workflows.
• Proficiency with modern CADD software platforms (e.g., Schrödinger, FEP+, or equivalents).
• Strong analytical and problem-solving abilities, combined with scientific diligence and creativity.
• Excellent teamwork, communication, and collaboration skills, especially within interdisciplinary teams.

Desirable

• Experience using MD to refine structural ensembles derived from dynamic cryo-EM data.
• Advanced expertise with co-folding methods (e.g., Boltz, OpenFold), with evidence of applied impact in computational modeling workflows

• Expertise in GPCR structural ligand modeling and GPCR SBDD.

• Python development experience, including software-engineering proficiency (testing, modular design, CI/CD, HPC-scale pipeline development) plus competency in an additional programming language.
• Practical experience with modern deep-learning frameworks (PyTorch, TensorFlow, Keras) for training or fine-tuning structural or generative models.
• Experience working in a pharma/biotech industry environment

Structure Therapeutics Inc. is an Equal-Opportunity Employer.

Structure Therapeutics is committed to fair and equitable compensation practices, and we strive to provide employees with total compensation packages that are market competitive. The exact base pay offered for this role will depend on various factors, including but not limited to the candidate’s geography, qualifications, skills, and experience.

At Structure, base pay is only one part of your total compensation package. The successful candidate will be eligible for an annual performance incentive bonus, new hire equity, ongoing performance-based equity and various benefits offerings.