Job Description

AI|ffinity s.r.o. is seeking a talented and enthusiastic PhD student to join our scientific team. We are developing an integrated NMR-AI platform with applications in drug discovery and protein engineering.


Job Type:

  • Hybrid, full-time (FTE 1.0) with a flexible working schedule.
  • Above-average PhD salary that will reflect the candidate’s skills and qualifications. This salary will increase annually, commensurate with the candidate’s evolving expertise and professional development.
  • This position is initially for a period of four years, with the possibility of extension.
  • The student will be based at the Cheminformatics group of Prof. Daniel Svozil (https://lich.vscht.cz/cheminf?jazyk=en) at the University of Chemistry in Prague, as well as the premises of AI|ffinity s.r.o. in Prague.
  • The study program is in English language.
  • The official application deadline for the PhD programme is on the 15th of April 2024, however the ideal candidate can commence work on the project immediately on an employment contract with AI|ffinity.


About the Host Institutions:

Founded in late 2021, AI|ffinity s.r.o. is a Masaryk University spin-off, supported by the Central European Institute of Technology (CEITEC) in Brno. We specialize in leveraging NMR, AI, and Cheminformatics to innovate in the pharmaceutical and biotechnology sectors. With headquarters in Brno, Czech Republic, and premises in Prague, we are at the forefront of scientific advancement. Learn more at www.aiffinity.com.

The University of Chemistry and Technology, Prague, stands as a prestigious institution in the field of chemical sciences. Renowned for its rigorous academic programs and cutting-edge research, the university fosters an environment of innovation and excellence. Its commitment to integrating theoretical knowledge with practical applications makes it an ideal partner for initiatives at the forefront of Cheminformatics and AI-driven drug discovery.


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, focusing on virtual screening, hit discovery, and lead optimization. This task includes developing innovative software solutions for:
  • Enhancing 2D molecular representation to bolster the accuracy of ligand-based virtual screening, utilizing 1D NMR screening spectra.
  • Improving AI-driven, structure-based lead optimization algorithms, harnessing the power of 1D NMR restraints.
  • Innovating in de novo drug design algorithms by leveraging ligand epitope information from 1D NMR screening experiments.
  • Applying these new software components in real-world drug discovery projects, in collaboration with AI|ffinity and its industrial partners.
  • Engaging in international collaborations through a minimum one-month internship with one of AI|ffinity’s global partners, gaining invaluable exposure and insights that can be directly applied to ongoing drug discovery initiatives.
  • Completing exams from the Individual Study Plan (ISP), focusing on core bioinformatics and chemoinformatics subjects, while also integrating interdisciplinary knowledge from complementary subjects. This approach ensures a robust theoretical foundation and a holistic understanding, vital for practical applications in drug discovery and the development of new software at the intersection of Cheminformatics and AI.
  • Actively participating in team meetings and consultations with senior scientific advisors to discuss project progress, new developments, and strategize future tasks.
    Contributing to the scientific community through publication and grant writing, aiming to advance the field and secure funding for future research endeavors.


General Requirements:

  • M.Sc. in Cheminformatics, Bioinformatics, Physical Chemistry or a related field, and B.Sc. in Chemistry, Pharmacy, Informatics, Biochemistry or related field.
  • Knowledge of programming in Python.
  • Experience with UNIX OS.
  • Experience in molecular modeling.
  • Very good command of the English language (B2 level or higher).

The following qualifications are not mandatory, but will certainly be advantageous:
– Previous experience in molecular dynamics simulations.

– Basic knowledge of NMR.

– Prior experience in Machine Learning/Deep Learning.

– Scientific publications.

– Contributions to open source code on GitHub.

A strong team player with enthusiasm, a positive attitude, creativity, and a great sense of humor!


Application Process:

Candidates should arrange two letters of recommendation from previous employers to be sent to Thomas Evangelidis at tevang@aiffinity.com as well as a letter of intent.
More information about the application process can be found at https://phd.vscht.cz/prospective-students/admission-proceedings-phd.