Research Scientist, Reaction Informatics
We are seeking a creative scientist to join the Global Computational Chemistry group at Vertex and contribute to chemical reaction informatics. The successful candidate will address data analysis, visualization and decision support needs for high throughput reaction screening and synthesis planning. We are looking for a candidate with a strong background in chemistry & cheminformatics, and experience working with large reaction datasets.
This position resides between medicinal and process chemistry and plays a key role in our continuing efforts to find novel, innovative treatments for serious human diseases.
The ideal candidate will be responsible for the visualization of high throughput reaction screening experiments for rapid analysis and will work with chemists in the design of these experiments. In addition the candidate will work with Scientific Computing to contribute to the design of software tools to access, search, visualize and analyze datasets from such experiments. A key goal of this effort is to use reaction screening datasets to implement (or develop) methods that will enable the identification of optimal conditions/reagents for reactions and also enable prospective recommendation of reaction conditions and reagents, using modern machine learning approaches.
In addition to high throughput reaction screens, the candidate will play a significant role in evaluating and applying synthesis planning tools. Given the active research on synthesis planning, the candidate will be responsible for investigating and benchmarking published approaches and commercial tools in this domain. Where relevant the candidate will perform research to develop novel methods to enhance our current capabilities.
These activities will be performed in collaboration with chemists in process and medicinal chemistry and automation engineers to enable effective discovery, development and optimization of reactions across projects. Strong collaboration and communication skills are therefore essential.
Minimum Qualifications :
- PhD (or equivalent) with 2 plus years’ experience in chemistry or biochemistry with a computational emphasis is required, or else a PhD or PhD equivalent in a cheminformatics or computational chemistry with a background in chemistry.
- Solid understanding of computer representation of reactions & molecular descriptors and a background in statistics is required. Expertise in Python, R or other programming language is essential.
- Experience with cheminformatics toolkits (e.g., OpenEye, RDKit) and packages (e.g., Schrodinger, MOE, KNIME) is expected.
- Specific expertise in predictive modeling using statistical and machine learning methods is preferred. Experience in manipulating and analyzing large internal, public and commercial datasets and with visualization of complex data types is preferred.
The ideal candidate should have evidence of creative approaches to cheminformatics problems, especially in the area of chemical reactions via publications, presentations or software.
Individuals with excellent communication skills and the ability to work both independently and collaboratively across our global research organization will be given preference.
Additional experience in these areas would be an asset:
- Familiarity with one or more chemistry ELN systems.
- Knowledge of design of experiments (DoE) methodologies.
- Prior experience in synthetic chemistry.