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Title Senior Research Scientist II, Cheminformatics
Categories Scientific
Location Cambridge, MA
Job Information

Reporting to the Vice President of Chemistry, the SRS II, Cheminformatics will be responsible for supporting and guiding C4T science through the design, implementation and ongoing development of nimble informatics capabilities.


  • Support C4T drug discovery projects ranging from target validation to candidate selection using integrated and customized analyses of in vitro, cellular, and in vivo SAR
  • Apply data mining and cheminformatic tools to collate, interrogate, interpret, and visualize complex in vitro biochemistry, cellular and in vivo pharmacology, toxicological and ADME-related data to guide medicinal chemistry lead identification, optimization, and candidate selection
  • Derive mechanistic toxicological hypotheses to support superior drug design and candidate selection through the development of toxicological structure-activity relationships and application of C4T’s early safety screening strategy.
  • Develop, implement, and maintain data management systems and requirements for: (a) compound registration, profiling and reporting; (b) efficient compound profiling systems that enable transparent compound tracking and automated data processing and reporting; (c) data warehouse and query systems that support internal projects and external collaborations.
  • Act as the point-person for requirements from discovery sciences, biology and chemistry groups for new processes in terms of LIMS chemistry and biologics registration system, ELN, data analysis, or sample handling.
  • Work independently and forward looking on data management, provide SOPs and monitor compliance, actively curate data to guarantee data integrity in the corporate scientific databases
  • Be the central point for communication with scientific software vendors for problems resolution or specification of product customizations
  • Manage data exchange with collaborators and CROs by working out processes for data conversion, transfer and loading. Monitor compliance and support these processes.


  • Develop methods to report routine drug discovery project testing data and facilitate confidential exchange of data to and from external partners.
  • Create structure-based relational databases to aid in the interrogation, interpretation, and visualization of biological, pharmacokinetic, and toxicological data.
  • Provide structure-based risk assessments and influence the direction of drug design into more productive chemical space.
  • Design, develop and/or validate novel in silico and in vitro solutions that address high-value biological, pharmacokinetic, and toxicological data knowledge gaps.
  • Work collaboratively on multi-disciplinary projects across multiple therapeutic areas, interacting with DMPK, medicinal chemistry, biology, and discovery sciences colleagues.



  • An advanced degree in organic or medicinal chemistry is preferred, although an advanced degree in a related discipline with appropriate drug discovery experience will be considered.
  • A demonstrable and strong understanding of medicinal chemistry, pharmacokinetics, and metabolism is essential,
  • Data mining experience and demonstrated ability to interrogate, interpret, and visualize cheminformatics data is essential.
  • Experience with cheminformatic tools is essential, including for example Pipeline Pilot, KNIME, Spotfire DXP etc.; skills in the use of scripting languages, programming, and the application of machine learning methodologies strongly beneficial.
  • Experience and ability to work effectively in a matrix environment as part of a multidisciplinary team is essential.
  • Awareness of current developments in the ADME sciences and predictive toxicology is desirable.
  • Strong, written, oral communication, and influencing skills are essential.
  • Self-starter with a high level of independence is essential.



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