Associate Director, Computational Scientist

Cambridge, MA /
Platform /
/ On-site
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.

We are looking for a multitalented and self-driven individual that will be responsible for the implementation of computer-aided drug design (CADD) tools to develop novel ways of targeting allosteric sites. The ideal candidate will have a strong background in structure-based drug design (SBDD), virtual screening, molecular dynamics, and experience in building machine learning (ML) models to drive small molecule drug discovery programs. This individual will play a central role in leading and collaborating with internal researchers in driving drug discovery projects.

Key Responsibilities:

    • Design and optimize novel small-molecule pharmaceuticals through application of computational methods to drive drug discovery programs
    • Execute virtual screening, docking, molecular dynamics, structure-based and ligand-based drug design studies for predictive modeling to progress projects
    • Conduct structural informatics work to uncover allosteric mechanisms to generate testable hypothesis
    • Evaluate external developments in computational chemistry and drug design, and proactively implement new ML/AI based techniques
    • Collaborate with diverse project teams internally including chemists, biochemists, and biologists to champion lead discovery for progression of small molecules
    • Analyze and present results at cross-functional team meetings

Required Qualifications:

    • Ph.D. in molecular modeling, computational chemistry, or a related field with 5+ years of small molecule drug discovery experience in the pharmaceutical industry
    • In-depth understanding of 3D protein-ligand interactions, molecular dynamics, allostery, biophysical, and molecular design concepts with demonstrated impact in drug discovery projects
    • Hands-on experience in hit enumeration, FEP calculations, SAR and SPR analysis, diversity, properties, chemical transformations, etc. with a proven track record of accomplishments
    • Extensive experience with structure-based drug design with scientific software such as Schrödinger/CCG/Open Eye/Cresset, TORX, and analytics tools such as Pipeline Pilot, KNIME, Spotfire/Vortex/Data Warrior, or other related applications used for drug discovery
    • Expertise in large-scale data handling for AI/ML based model generation with proficiency with one or more programming languages (e.g., Python, R, Java, or SQL), scripting is a plus
    • Excellent communication and collaborative skills to work on the project team with chemists, structural biologists, biologists, and other 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 equity-based compensation, and a comprehensive benefits package that includes medical, dental, vision, 401(k) retirement plan, life insurance, and a flexible spending account for either health care and/or 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.