Computational Chemist

  • Job Reference: 425088754-2
  • Date Posted: 17 November 2021
  • Recruiter: VantAI
  • Location: New York
  • Salary: On Application
  • Sector: Science & Technology
  • Job Type: Permanent

Job Description

About VantAI:
VantAI is building a computational pipeline combining state-of-the-art physics-based modeling and machine learning to revolutionize drug discovery and development. Working together with some of the world's leading biopharmaceutical companies, we design, test, and optimize novel therapies to treat some of the world's most difficult diseases.

Key Responsibilities:
  • Develop innovative approaches and algorithms that disrupt key steps in the R&D process using large-scale cheminformatics data
  • Merge state-of-the-art in silico approaches with cutting-edge machine learning (e.g., deep learning, generative methods, reinforcement learning, topology)
  • Work collaboratively with experts from other fields (e.g., computational biology, molecular biology, medicinal chemistry, machine learning) to drive harmonized models with innovative features
  • MS/PhD degree in Chemistry, Biochemistry, Computational Chemistry, Chemical Engineering, or other related subject (we will also consider BS degrees in these areas for candidates highly qualified across all other requirements or with significant work experience)
  • Deep content knowledge and experience in computational chemistry, medicinal chemistry, cheminformatics, lead optimization, toxicology, and related fields
  • Track record of developing new methods, tools, or programs in or related to computational chemistry
  • Exposure to R&D workflows, software, and decision making (e.g., virtual screening, lead optimization, multi-parameter optimization) is highly preferred
  • Exposure to scientific research is highly preferred
  • Deep expertise in one or more of the following methodological spaces: QSAR/QSPR; reaction prediction and synthesis design; molecular dynamics methodologies such as FEP, MMGBSA, aMD, and metadynamics; quantum chemistry and Force Field Development; ligand and structure-based virtual screening, including prediction, analysis, and comparison of active sites; experience with ADME/tox properties and multi-parameter optimization
  • Competent in at least one programming language, ideally Python
  • Experience with molecular dynamics/quantum chemistry/cheminformatics libraries (e.g., RDKit, DeepChem, OpenMM, Amber, Gromacs, PSI4, Terachem, GAMESS)
  • Experience using (or ideally, developing) open-source and/or commercial grade chemistry and drug development software is highly preferred
  • Quick and scrappy learner who adapts well to a fast-moving environment and gets things done, combining creativity, problem-solving skills, and a can-do attitude to overcome any obstacle
  • Understanding of business problems and how to build end-to-end analytics use cases tied to business value
  • Ability to provide thought leadership by researching best practices, conducting experiments, and collaborating with industry leaders
  • Excellent written and verbal communication skills along with a strong desire to work in cross-functional teams