Principal Scientist/Associate Director, Cheminformatics and Computational Scientist

Cambridge, MA /
Metabolomics & Protein Sciences /
Full-Time
Atavistik Bio is a new, privately-held biopharmaceutical company focused on the discovery and development of novel therapies for metabolic diseases and cancer. Our high-throughput platform for the unbiased identification of metabolite-protein interactions will enable the discovery of first-in-class drugs inspired and empowered by nature’s own mechanisms of allosteric control. Our unique approach marries this validated platform with structure-aided drug design capabilities and cutting-edge insights into the regulation of metabolic systems to apply to genetically validated targets.

Position Summary

We are looking for a multitalented and self-driven individual that will be responsible for implementation of cheminformatics and computer aided drug design (CADD) tools to develop novel ways of targeting cellular metabolism targets. The ideal candidate will have a strong background in cheminformatics approach, virtual screening, structure-based design, and experience in building machine learning (ML), artificial intelligence (AI) models to drive small molecule drug discovery programs. The individual will play a central role in collaborating with both internal and CRO researchers in driving drug discovery projects.

Key Responsibilities

    • Enable small molecule compound library design and selection to generate fit for purpose libraries for screening techniques such as ASMS
    • Execute large-scale virtual screening, docking, and computational studies to discover leads for novel mechanisms
    • Conduct structural informatics studies to uncover allosteric mechanisms
    • Develop testable hypotheses that drive drug discovery programs
    • Data visualizations to allow interpretation of complex pathway data from multiple internal and external sources into a format usable by project teams
    • Collaborate with diverse project teams internally to champion lead discovery and progression of small molecules
    • Analyze and present results at cross-functional team meetings

Required Qualifications

    • Ph.D. in data science, computational chemistry, or a related field with 7+ years of small molecule drug discovery experience
    • Hands-on experience in cheminformatics (i.e., library design, screening data evaluation, hit enumeration, SAR and SPR analysis, diversity, properties, chemical transformations, etc.) with a proven track record of accomplishments is required
    • Expertise in large-scale data handling for AI/ML based model generation with proficiency with one or more programming, scripting, data mining, and querying languages is required (e.g., Python, R, KNIME, Java, or SQL)
    • Experience with structure-based drug design
    • Expertise in generating data analytics and visualizations in tools like Spotfire, Vortex, or Tableau is preferred.
    • Excellent communication and collaborative skills to work on the project team with biologists, structural biologists, chemists, and metabolism scientists
    • Highly organized, self-motivated with the desire to succeed in a fast-paced organization
For immediate consideration please share your CV complete with a full list of publications.

Atavistik Bio offers competitive compensation, including stock options, and a comprehensive benefits package that includes paid time off, medical, dental, vision, life insurance, and a flexible spending account for dependent care.


Atavistik Bio is proud to be an inclusive employer and all individuals seeking employment with us are considered without regard to race, color, religion, national origin, age, sex, marital status, ancestry, physical or mental disability, veteran status, gender identity, or sexual orientation.