Position: Cheminformatician
Company: Blackthorn
Category: Data Science
Experience required: 1y
English level: intermediate
Published: 2022-04-01T00:00:00+03:00

Responsibilities:

- Work with chemists to design diverse and focused screening libraries with up to hundreds of millions of molecules using available building blocks and enabled reactions
- Develop fast, reaction-based enumeration methods for enumerating real and virtual combinatorial libraries
- Manage a relational database and data warehouse with information about building blocks and enumerated combinatorial molecules
- Work with building block vendors to characterize their catalogs and help with purchases
- Implement algorithms for molecular generation and synthesizability
- Develop tools for analyzing binding data from our proprietary screening platform and leverage them to identify hits for follow-up synthesis
- Develop scalable tools for clustering, similarity, feature generation, etc.
- Work with machine learning scientists to develop and test molecular features

Requirements:

- BS/MS/Ph.D. in Computer Science, Applied Math, Computational Chemistry, or related quantitative field
- Highly proficient in Python and the Data Science / Machine Learning stack (numpy, pandas, scipy, scikit-learn, etc.)
- Proficiency in Linux environment, experience with database languages, and experience with version control practices and tools
- Familiar with cloud resources
- Experience with RDKit or related cheminformatics software (Daylight, OEChem, OpenBabel, Vortex, Spotfire, etc.)
- Experience with at least one computational chemistry simulation suite (Schrodinger, MOE, etc.). 
- Professional skill level in Molecular Dynamics, Quantum Mechanics simulations.