Informatics Postdoctoral Position with NCATS ASPIRE to Develop Algorithms for Predicting Chemical Reactions

The National Center for Advancing Translational Sciences (NCATS) Informatics group is seeking a creative, self-motivated scientist to work on the development of new algorithms for prediction of chemical reactions and comprehensive support of A Specialized Platform for Innovative Research Exploration (ASPIRE).

NCATS proposes to transform chemistry from an individualized craft to a modern, information-based science through A Specialized Platform for Innovative Research Exploration* (ASPIRE). By addressing long-standing challenges in the field of chemistry, including lack of standardization, low reproducibility and an inability to predict how new chemicals will behave, ASPIRE is designed to bring novel, safe and effective treatments to more patients more quickly at lower cost.

NCATS is one of the centers at the National Institutes of Health (NIH) and the Informatics group is in the Division of Pre-Clinical Innovation (DPI), the intramural (i.e. on-site) research program of NCATS located in Rockville, Maryland, a few miles from the main NIH campus in Bethesda, MD.  DPI focuses on early stages of the translational process, from target validation to first-in-human studies.  Over 200 scientists from a variety of disciplines, and across the spectrum of early-career to senior leaders, are responsible for advancing the diverse research portfolio of DPI.  In addition to conducting cutting-edge laboratory research, DPI scientists collaborate with over 250 research organizations world-wide.

The Informatics group collaborates closely with biologists, chemists, engineers and information technology professionals to develop robust assay designs, analyze experimental outcomes and to validate new hypothesis.  The NCATS Informatics group performs a variety of ligand- and protein structure–related modeling tasks, supports the drug discovery process and accelerates translational sciences.  The team members also are developing infrastructure and software for the meta-analysis of high-content screens and for integration of the existing biomedical data to discover new hypothesis.

The successful candidate will be an integral team member for the creation and maintenance of a chemical reaction database, the development of new methods for reaction normalization and standardization, the analysis of reaction screens, and the development and application of AI/Machine learning approaches for prediction of synthetic routes and chemical reactions.

• A minimum of a PhD in Computational Chemistry or related field with 1 to 3 years of industry or academic experience.
• Experience using modern machine learning and deep learning frameworks (TensorFlow, Keras, sklearn, PyTorch, etc.)
• Experience with common cheminformatics libraries and data formats, i.e., RDKit, Indigo, CDK, SMIRKS, SMARTS, SMILES, InChi, etc.
• Experience in scientific programming (Python, JAVA) and data analytics (KNIME, Spotfire).
• Experience in relational databases (Oracle, SQL)
• Ability to script work flows and implement new algorithms.
• Experience working with multi-disciplinary teams.
• Excellent communication skills (in written and spoken English).

Please send a cover letter with explanation of your interest in this position, a CV and bibliography, and three letters of reference to Dr. Alexey Zakharov at (NCATSAspire-Hiresnih.gov)

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