Principal Scientist/Associate Director, Computational Chemistry job


  Computational Chemistry



Position Summary:

  • Seeking a motivated, creative, and experienced Computational Chemist
  • Integral member of our data team
  • Responsible for applying state-of-the-art computational approaches
  • Accelerate the design of small molecules at all stages of the drug discovery pipeline




  • Apply ligand-based Drug Design (conformational analysis, flexible alignment, etc.)
  • Apply Structure-based Drug Design (docking, scoring, etc.)
  • 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 properties



  • 4+ years of Biotech/Pharma industry experience post phd
  • 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