Computational Chemist

Added: 2/19/2021

REF: 6963

Contract: Permanent

Location: Cambridge, Massachusetts, United States

Position Summary:  We are seeking a motivated, creative, and experienced Computational Chemist. As an integral member of our data team, the candidate will be responsible for applying state-of-the-art computational approaches to accelerate the design of small molecules at all stages of the drug discovery pipeline. The position will report to the Head of Computational and Data Sciences.

The core responsibilities of this job will be

  • Apply ligand-based (conformational analysis, flexible alignment, etc.) or structure-based (docking, scoring, etc.) drug design approaches at all stages of the drug discovery pipeline
  • Develop fast, reaction-based and string-based enumeration techniques for screening libraries
  • Work with chemists to design screening libraries from available building blocks and reactions
  • Develop and improve hit finding criteria that is tailored to our screening platform
  • Develop QSAR/machine learning models for understanding and predicting affinity, activity, ADME, and physiochemical propertie


Experience and Qualifications:

The organization requires a computational chemist who is thoughtful, high energy and can partner with the broader organization to further enhance our next generation drug discovery capabilities.

This is a hands-on work environment where everyone is accountable, everyone is vested in a vision of excellence, and everyone actively takes part in the success of the business. This company supports a positive work environment comprised of engaged employees who feel appreciated, recognized and free to be creative.

Qualifications include:

  • PhD in Computer Science, Applied Math, Computational Chemistry, or related quantitative field
  • Experience with at least one computational chemistry simulation suite (Schrodinger, MOE, etc.)
  • Experience with RDKit and at least one docking software (AutoDock Vina, rDock, etc.)
  • Experience with at least one quantum chemistry software package (Gaussian, Q-Chem, pyscf, etc.)
  • Experience with Linux environment and AWS cloud resources
  • Proficiency in Python and the PyData stack (numpy, pandas, scipy, dask, etc.)
  • Familiarity with scikit-learn, XGBoost, and either PyTorch or TensorFlow is a plus

She/he will exhibit the ability to work well under pressure to provide results in a short timeframe. The company is looking for a highly responsive, goal-oriented individual who will bring significant energy and drive to solve complex technical problems and help us achieve our mission to advance human health.

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