Informatics Post-Doctoral Fellow Position

The informatics group at the National Center for Advancing Translational Sciences (NCATS) is seeking a creative, self-motivated post-doctoral scientist to work on development of new algorithms for prediction of (i) protein-ligand interactions, (ii) chemical reactions, and (iii) comprehensive support of drug discovery projects. The informatics group collaborates closely with biologists and chemists to develop robust assay designs, to analyze experimental outcomes and to validate new hypothesis. NCATS informatics performs variety of ligand- and protein structure-related modeling tasks, support drug discovery process and accelerate 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 responsible for uploading and analysis of pilot and qHTS runs, analysis of assay's reproducibility, analysis of confirmation and secondary screening assays, developing and applying of QSAR models and Molecular Modeling for virtual screening of compounds, supporting medicinal chemistry efforts, developing new algorithms for prediction of protein-ligand interactions and chemical reactions.

  • A minimum of a Ph.D. in Computational Science/Bioinformatics with specialization in machine learning
  • 3 or more publications as first author
  • Experience with common cheminformatics libraries and data formats, e.g., RDKit, OpenBabel, SMILES, InChi, etc.
  • Experience with modern software packages (MOE/CCG, OpenEye tools)
  • Experience in scientific programming (Python, JAVA) and data analytics (KNIME, Spotfire)
  • Ability to script workflows and implement new algorithms
  • Experience working with multi-disciplinary teams
  • Excellent communication skills (in written and spoken English)
  • Experience working with Tensorflow and Keras
  • Experience in developing algorithms for prediction of protein-ligand interactions and/or chemical reactions
Interested applicants should send a cover letter with research interests and curriculum vitae to Alexey Zakharov (

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