Senior Scientist , Computational Chemistry

Added: 15/01/2021

REF: 6585

Contract: Permanent

Location: Boston, United States


  • Work as part of a multi-disciplinary team of medicinal chemists, structural biologists, and biologists and provide computational expertise to advance drug discovery projects
  • Contribute to drug discovery efforts across a variety of modalities such as small molecules, peptides, oligonucleotides, degraders, antibodies, and antibody-drug conjugates
  • Participate in the implementation and execution of innovative computational methodologies and tools such as AI approaches to support drug discovery efforts



  • Demonstrate an understanding of computational chemistry principles and their application within a multidisciplinary drug discovery environment
  • Independently design, develop and execute research assignments, contributing to multiple projects
  • Contribute to the identification, development, validation, and implementation of innovative computational approaches that improve research productivity and success
  • Provide important technical knowledge and strategic input to project teams to drive decision making in drug discovery projects
  • Communicate research efforts and results at internal scientific meetings and with collaborators


  • Technical/Functional (Line) Expertise

  • Experience with a variety of computational tools and methodology including docking, virtual screening, molecular dynamics, free energy perturbation, homology modeling, quantum mechanics, pharmacophore elucidation, machine learning
  • Comprehensive experience in data mining and data analysis
  • Provide project teams with computational strategies to inform, influence, and prioritize designs for potency/selectivity and improve ADME/Tox endpoints.
  • Contribute to the development and deployment of design and/or AI platforms to impact drug discovery
  • Identify and implement novel computational chemistry algorithms and technologies
  • Familiarity with standard computational chemistry software packages including Schrodinger drug discovery suite, LiveDesign, ICM (molsoft), MOE(CCG), StarDrop (Optibrium), Dotmatics, OpenEye, Pipeline pilot, Knime
  • Proficiency in scientific scripting and programming languages


  • PhD degree in physical organic chemistry, computational chemistry or a related field with 5+ years of experience
  • 3+ years of Industry experience

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