Cheminformatics Group Leader

Santa Fe, NM, United States
Oct 08, 2021
Required Education
Bachelors Degree
Position Type
Full time

OpenEye Scientific, an industry leader in computational molecular design, uses a scientific approach to deliver rapid, robust, and scalable software, toolkits, and technology & design services for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. We are passionate about science and about taking care of our team members, with leaders supporting your development and recognizing your contributions by providing an unmatched total compensation package in a collaborative, caring, energetic and fun work environment.

The team you will join includes several PhD level scientific developers with expertise in small molecule and protein computational chemistry and long track records of delivering C++ applications and core software libraries to solve drug discovery problems.

We hope you will bring your expertise in cheminformatics and machine learning to our group. We expect your primary contribution will be to develop ML models for drug discovery. You will be delivering both your new models and tools for customers to build their own models in Orion, OpenEye's could platform. In addition, you will take on a role in the life of learning, maintaining and developing the full range of OpenEye cheminformatics tools.

What you'll do:


  • Write state-of-the-art scientific software tools for drug discovery
  • Perform molecule similarity search and substructure search on hundreds of millions of molecules in seconds
  • Calculate, analyze and visualize complex chemical information
  • Name chemical compound and calculate molecular properties
  • Help customers solve problems


What we use:




  • Python, C++, Java, C#
  • cmake, swig, git, Jupyter, conda, pip, Atlassian tools: JIRA, bitbucket, Fisheye
  • Multi-platform development environment
  • Orion: A cloud-platform for high-performance scientific computing


What you should have:




  • Leadership skills including social skills, communication skills, ability to plan and schedule, ability to outline a scientific vision, and the ability to inspire and encourage colleagues
  • Master or PhD in Computational Chemistry, Computer Science or closely related fields
  • Desire to learn new ideas and technologies
  • 5+ years of experience using Python and/or C++ for scientific development
  • A strong ability to give scientific talks covering your own and your colleague's work
  • Knowledge of the cheminformatics and drug discovery literature
  • Thorough understanding of professional software development practices & tools
  • Familiarity with several of the scientific python tools such as Jupyter, NumPy, SciPy, Pandas, Matplotlib, ScikitLearn, Tensor Flow and PyTorch


The following are a PLUS, but not required:




  • Leadership experience
  • Teamwork
  • Attention to detail
  • Excellent communication skills
  • Scientific and technical innovation
  • Experience designing new scientific APIs
  • Knowledge of building, evaluating and improving scientific models, including shallow and deep learning techniques.
  • The ability to write new code when necessary, use old code when appropriate
  • Expert knowledge of OEChem, RDKit or closely related cheminformatics platforms
  • Experience with scientific pipelining tools such as Pipeline Pilot or Knime
  • Ability to work under a development schedule, balancing features and delivery deadlines


This position is available at our headquarters in Santa Fe, NM. Relocation assistance will be provided.

Please submit your cover letter and resume together, as one document.


OpenEye is passionate about the welfare of its employees and offers competitive benefits that include medical, dental, vision, fitness allowance, 401k retirement plans, paid vacation, paid sick leave, home internet costs, public transportation reimbursement, flexible working schedule, and much more.