Cheminformatician

Summary

Join Atomwise, a TechBio company revolutionizing drug discovery with AI/ML, as a Cheminformatics Scientist. You will apply machine learning to large-scale chemistry and structural biology data to develop models for challenging drug targets. Responsibilities include developing and maintaining cheminformatics databases and tools, training machine learning models, designing benchmark datasets, and collaborating with researchers and engineers. This role requires a strong background in cheminformatics, programming (Python), and experience with biomolecular modeling and data science. Atomwise offers a competitive salary, stock options, platinum health benefits, 401k matching, flexible PTO, and generous parental leave.

Requirements

• M.S. or Ph.D. in Biochemistry, Computational Chemistry, Computer Science, Mathematics, Physics, Structural Biology, or a related field
• 3+ years of industry experience or post-graduate work
• Biomolecular modeling experience in one or more of the following: molecular docking, structure-based virtual screening, molecular dynamics simulations, homology modeling
• Hands-on experience working with protein structure data and common software in molecular modeling (e.g. RDKit, Biopython, Rosetta, molecular simulation packages, or similar)
• Hands-on experience with common data science software stacks (e.g., Python, Jupyter notebooks, git, etc) and with using software development best practices
• Strong knowledge of cheminformatics principles and techniques such as molecular property prediction, similarity searching, molecular diversity, QSAR analysis, protein-ligand interaction analysis; experience with ADMET data is a plus
• Strong programming skills in Python and/or other scripting languages, and familiarity with the Linux command-line environment

Responsibilities

• Develop, maintain, and curate cheminformatics databases and tools, particularly for ultra-large chemical libraries
• Train and validate machine learning models on chemistry and biology datasets
• Design and refine benchmark datasets and analyses to track model performance on drug discovery problems such as potency and property prediction
• Design effective data visualizations to communicate data analysis and results to audiences with a wide range of scientific backgrounds
• Collaborate with machine learning researchers and software engineers to develop, release, and maintain new tools
• Contribute cheminformatics expertise to project teams, including data analysis, visualization, and interpretation

Preferred Qualifications

• Experience working with scalable algorithms using large datasets
• Experience with cloud-based computing

Benefits

• Competitive salary, commensurate with experience
• Stock compensation plan – you'll be an Atomwise co-owner
• Platinum health, dental, and vision benefits for you and your dependents
• 401(k) retirement plan with generous company match (up to 4%)
• Flexible paid time off (PTO), 13 paid holidays, and wellness breaks for employees to spend time with their loved ones and recharge
• Health Savings and Flexible Spending Account options to help save money on healthcare, daycare, and commuting
• Employee Assistance Program (EAP) and Pet Insurance
• Funding for professional development and conference attendance
• Flexible work schedule
• Generous paid parental leave