Senior Software Engineer

Rockville, Maryland
Work Type: Full Time

Nextonic is currently looking for a Senior Software Engineer to support projects at the NIH. The position will be based in North Bethesda, Maryland. We are looking for a skilled and motivated senior software engineer with expertise in algorithm development, software design, and scientific automation. The successful applicant will be involved with developing scientific workflow software supporting our open-source molecular modeling platform to facilitate high throughput screening, drug discovery, and other molecular modeling efforts across the NIH.

The scientist will be a primary contributor to the design and creation of tools and interfaces which enable the execution of large-scale drug discovery pipelines on our integrated computational platform. They will co-lead the development of scalable chemical and molecular databases, tools and algorithms for cheminformatics and molecular modeling, workflow automation and execution, and analysis and visualization software. The new libraries will be part of a rapid decision-making platform to advance lead molecules to the clinic and facilitate high-throughput screening to help scientists study unexplored biologically active chemical space.

The ideal candidate will have some experience in a modern computational chemistry domain as well as significant software engineering craft. They will have expert knowledge in developing Python applications using best-practices from object-oriented design, type hinting, unit testing, and inspection. They will work with synthetic chemists, biologists, and other domain experts to translate their needs into requirements for the platform. They will participate in software design and documentation; stay current with scientific and technical literature; stay informed about new approaches and technologies, including participation in conferences, and/or workshops; and independently locate and utilize scientific resources. They will also be involved in mentoring junior developers.


  • Co-lead the design and creation of tools and interfaces which enable the automation and execution of large-scale drug discovery pipelines on our integrated computational platform.
  • Collaborate with biologists, clinicians and core facility members to understand their experimental and technical goals and translate those goals into software design specifications.
  • Containerize and deploy software solutions using Docker and Singularity.
  • Write generalizable, organized, object-oriented code that is unit tested with proper documentation.
  • Act as an expert technical resource for software development staff in all phases of the development and implementation process


  • A PhD degree or equivalent in computer science, computer engineering, bioengineering, statistics, chemical engineering, life sciences, or related STEM fields. Or equivalent practical experience.
  • Advanced programming skills with intricate knowledge of Python including type-hinting, unit testing, linting, object oriented design patterns, and inspection.
  • Experience with Javascript/Typescript and/or modern C++ a large plus.
  • Demonstrated ability to write high-quality, production-ready code (readable, well-tested, with well-designed APIs) on Github or elsewhere.
  • Familiarity with cheminformatic and bioinformatic tools and libraries such as RDKit and PubChem is ideal.
  • Experience with large data sets (>1 TB).
  • Familiarity with cloud computing services (AWS, GCP, or Azure).
  • Experience with Docker and Singularity
  • Experience implementing systems and supporting non-technical scientific staff
  • A high level of attention to detail
  • A strong work ethic, and the ability to design projects within diverse research areas and datasets.
  • Excellent oral and written communication skills in English, and record keeping skills.
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