Cheminformatics Scientist - Small Molecule Design

YOUR ROLE: Promega is pioneering the integration of AI-driven chemistry and biotechnology, and we're looking for a Cheminformatics Scientist to help design small molecules that interact with novel proteins. In this role, you will combine computational modeling, machine learning, and chemical insights to develop and refine molecular designs in collaboration with chemists and biologists. This is a highly interactive position where your work will directly influence scientific discovery and real-world applications, leveraging AI to accelerate innovation. If you're excited by the idea of melding AI, chemistry, and data-driven discovery in a collaborative, cutting-edge environment, we'd love to have you join our Promega team.

CORE DUTIES:

1. Collaborate with experimental chemists, computational and experimental biologists to design novel structures based on computational predictions, generative models and data from laboratory experiments.

2. Design, implement, and optimize cheminformatics algorithms for molecular modeling, compound screening, and property prediction.

3. Analyze large-scale chemical datasets, including compound libraries, spectroscopic data, and reaction databases, to derive insights, rank compounds and support project goals.

4. Develop and apply computational models for correlating chemical and biological data to develop structure-activity relationships (SAR).

5. Analyze the interplay between small molecules and enzymes using a variety of docking tools.

6. Utilize high-performance computing and cloud-based resources for large-scale data analysis and model training.

7. Ensure reproducibility and version control of code and computational workflows using tools such as Git.

8. Stay current with the latest developments in cheminformatics, computational chemistry, and machine learning.

9. Prepare and present research findings to internal teams and external stakeholders and provide training for others on cheminformatics tools and methods as needed.

10. Demonstrates inclusion through their own words and actions and is accountable for a safe workspace. Acts with kindness, curiosity and respect for others.

11. Embracing and being open to incorporating Promega's 6 Emotional & Social Intelligence (ESI) core principles in daily work.

12. Understands and complies with ethical, legal and regulatory requirements applicable to our business.

KEY QUALIFICATIONS:

1. Ph.D. or Master's degree with 2 years experience in Chemistry, Cheminformatics, Computational Chemistry, Biochemistry, or a related field.

2. Programming skills in Python 3, with experience in cheminformatics and data science toolkits (e.g., RDKit, Open Babel).

3. Possess an understanding of synthetic chemistry and biochemistry.

4. Experience with molecular modeling tools and techniques (e.g., docking, conformational analysis, quantum chemistry calculations).

5. Familiarity with machine learning frameworks such as TensorFlow, Keras, or PyTorch, preferably with applications to small molecules.

6. Strong analytical and problem-solving skills, with the ability to explore complex chemical datasets.

7. Excellent communication and teamwork skills, with the ability to collaborate effectively with cross-functional teams.

PREFERRED QUALIFICATIONS:

1. Experience with chemical modeling for biological applications - virtual screening, QSAR, etc.

2. Proficiency in molecular docking, pharmacophore modeling, and compound library design.

3. Knowledge of molecular dynamics simulations and related software (e.g., GROMACS, AMBER).

4. Hands on experience synthesizing small molecules, most preferably with a life science application.

5. Familiarity with cheminformatics databases and tools (e.g., PubChem, ChEMBL, ChemAxon).

6. Experience with machine learning model development and deployment, including familiarity with frameworks such as TensorFlow, Keras, or PyTorch.

7. Experience with structural bioinformatics tools and databases (e.g., Rosetta, AlphaFold, PDB).

8. Hands-on experience with Linux-based high-performance computing systems and job scheduling tools (e.g., Slurm).

9. Experience with software/script version control (e.g., Git) and automated software pipeline workflows.

10. Prior experience in a research and development environment within the pharmaceutical, chemical, or materials science industry.

PHYSICAL DEMANDS:

1. Ability to operate a computer and remain stationary at a desk for extended period.

2. Ability to travel domestically for conferences, training, or collaborative projects.

At Promega, we value diversity and strive to create an inclusive workplace. We are proud to be an Equal Opportunity Employer, making employment decisions without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, veteran status, disability, or any other protected class.