Cellarity is seeking a highly motivated and innovative Senior Scientist with expertise in the field of computational chemistry specifically within structure-based drug design to play a vital role in the company’s efforts to validate novel discovery approaches based on cell behavior. This individual will be responsible for establishing robust molecule design methods as well as the actual designing of novel molecules. They will work in close collaboration with Machine Learning (ML) and Biology teams to therapeutically manipulate healthy and diseased cell states and rapidly advance programs within our discovery portfolio. They will be comfortable working in and contributing to a very dynamic and cross-functional team environment. The ideal candidate must be independent, results oriented, and have excellent communication skills and be willing to work in a highly dynamic and fast-paced entrepreneurial environment.

What you would be responsible for:

• Devise strategies to identify lead-like molecules and optimize compounds that will target multiple cellular pathways/mechanisms.
• Work within project teams as a computational chemistry lead to help the team in iterative improvement of compound potency and selectivity with desirable physicochemical properties for oral administration.
• Develop and implement structure-based design approaches to design and triage compound ideas by virtual screening of internal and commercial compound libraries (including ultra large virtual libraries) against targets.
• Utilize deep generative and machine learning methods to design and optimize novel molecules against targets.
• Perform analysis of screening results, data mining of internal and external databases to identify new hits.
• Perform SAR data analysis to help medicinal chemists in lead optimization.
• Perform binding energy calculations including Free Energy simulations of receptor-ligand complexes.
• Support all aspects of the company’s computational chemistry efforts across, target multiple cellular pathways/mechanism and indications.
• Analyze all available data including cellular SAR, ADME, and PK to drive analog designs to address key program challenges.
• Collaborate with scientists from other disciplines such as Machine Learning (ML), medicinal chemistry team and Biology teams as part of the wider drug discovery project team.
• Discover and advance novel small molecule drugs into clinical development.