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Job Description

AI|ffinity s.r.o. is seeking a talented and enthusiastic Cheminformatician to join our scientific team. We are developing an integrated NMR-AI platform with applications in drug discovery and protein engineering. Please no recruiters or agencies.

Job Type:

  • Hybrid or remote, full-time position (FTE 1.0) with a flexible working schedule.
  • Residency in Czechia is preferred but for exceptional candidates residence in any EU country could be considered.
  • Offered as an employment contract but for exceptional candidates a consultant contract could be considered.
  • Gross salary starting from 60,000 Kč, will be adjusted based on the candidate’s skills and qualifications.
  • Saraly is adjusted according to the living costs in Czechia (see https://docs.google.com/document/d/1njB5brWJ5U5nIIVKow-XM8SgAzwmtXqAb6wQp3dtcOI/edit?usp=sharing) but for exceptional candidates living in other EU countries a higher salary could be considered.
  • Salary is above the average for postdocs and research associates in Czech academia (see https://docs.google.com/spreadsheets/d/1Qx2tH_WH7zGOfZMUjM9Ii-rAAis2tle_bz3ImtIcN5U/edit?usp=sharing for reference).
  • Annual salary increases commensurate with the candidate’s evolving expertise and professional development
  • This position is initially offered for one year. Upon mutual satisfaction, it may be extended to an indefinite term.

About the Company:

AI|ffinity was founded in late 2021 as a spin-off of Masaryk University, with support from the Central European Institute of Technology (CEITEC) in Brno. The company has developed a unique technology platform that integrates NMR, AI, and Cheminformatics to advance drug discovery and protein engineering. The company excels in hit discovery and hit-to-lead processes, with a strong focus on the structural characterization and mapping of protein-molecule interactions. By leveraging 1D NMR data, AI|ffinity characterizes protein-ligand interactions, enabling the discovery and optimization of new binders. This innovative NMR-AI platform not only accelerates drug discovery but also enhances success rates and reduces costs. With headquarters in Brno, Czech Republic, and additional facilities in Prague, AI|ffinity stands at the forefront of scientific innovation. Learn more at www.aiffinity.com.

Responsibilities:

The successful candidate will be an integral part of a dynamic, multidisciplinary team at the intersection of Cheminformatics, Artificial Intelligence, and NMR for innovative drug design. This role involves:

  • Contributing to the development of AI|ffinity’s integrated NMR-AI platform, with a focus on virtual screening, hit discovery, and lead optimization. This task includes developing innovative software solutions that leverage 1D NMR data to enhance algorithm performance.
  • Providing computational and modeling support for drug discovery projects by applying AI|ffinity’s platform and other computer-aided drug design techniques to identify and develop small molecules in collaboration with industrial partners.
  • Developing processes and customizable workflows that can be adapted across the drug discovery portfolio.
  • Assisting in the setup and maintenance of the company’s IT infrastructure, including PCs, computer clusters, and cloud environments.
  • Actively participating in team meetings and consultations with senior scientific advisors to discuss project progress, explore new developments, and strategize future tasks to achieve company and client objectives.
  • Mentoring PhD students.
  • Contributing to publication and grant writing.

General Requirements:

  • PhD in Cheminformatics, Computational Chemistry, Molecular Modelling, or a closely related field with solid background in medicinal chemistry.
  • Experience with UNIX OS.
  • Experience with querying and integrating data from various sources (e.g., SQL, NoSQL, graph, REST, flat files) and using modern data processing and analysis techniques.
  • Strong programming skills in Python, with expertise in libraries such as pandas, machine learning (scikit-learn), and deep learning frameworks (e.g., TensorFlow, PyTorch).
  • Familiarity with the RDKit cheminformatics toolkit.
  • Knowledge of version control systems (e.g., Git and GitHub) and high-performance computing infrastructure.
  • Extensive practical experience in computer-aided drug design, such as compound library design, similarity and substructure searching, docking, virtual screening, reaction enumeration, molecular fragmentation, structure-based drug design, pharmacophore modeling, QSAR, R-group analysis, and combinatorics, multi-parameter optimization, etc.
  • Experience with a range of cheminformatics and computational chemistry software such as Schrödinger DD suite, KNIME, ChemAxon tools, etc.
  • Experience in data science and statistical methods applied to the analysis of highly multidimensional or unstructured datasets from a range of data sources, e.g., ChEMBL and PubChem.
  • Proven track record of publishing relevant research in peer-reviewed journals, conferences, or code contributions to open-source projects.
  • Basic knowledge of NMR will certainly be advantageous.
  • Very good command of the English language (B2 level or higher).
  • Excellent communicator with the ability to effectively contribute to multi-disciplinary scientific teams.
  • A strong team player with enthusiasm, a positive attitude, creativity, and a great sense of humor!

Application Process:

  • Candidates are requested to provide two letters of recommendation from previous employers, which should be sent directly to Thomas Evangelidis at tevang@aiffinity.com. Along with these, applicants should include a letter of intent detailing their reasons for applying for this position, as well as a link to their GitHub account showcasing any previous open-source projects, if available.

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