Modeller – Cheminformatics, CompChem, Structural Bioinformatics – Drug Discovery

Leuven VIB Discovery Sciences

02 Jul 2024


VIB Discovery Sciences

Scientific Services and Support


About Us

VIB is a world-class life sciences research institute in Flanders, Belgium, with more than 1800 scientists across 5 universities. VIB has a long and successful history of translating scientific breakthroughs into impactful societal innovations and new innovative biotech companies.

The current position is within the VIB Discovery Sciences (VIB DS) unit, a group of around 20 translational research scientists and technicians with a strong industry background.  VIB DS focuses on the validation and translation of VIB's scientific breakthroughs into drug, biomarker and diagnostic discovery projects to support new ventures and licensing opportunities as part of the VIB Innovation & Business team. This position is to provide support in Computer-Aided Drug Discovery (CADD) activities such as structural modeling, virtual screening and de novo compound design. The successful candidate will work with a highly multidisciplinary team but will also collaborate closely with a team of IT experts at VIB Data Core, and explore synergies across multiple VIB data-driven labs. He/she will be exposed to and learn from experts in related fields such as Artificial Intelligence (AI) and High-Performance Computing (e.g. the Vlaams Supercomputer Centrum), contributing to the translation of novel scientific discoveries into early-stage small molecule drug candidates and spin-off companies.

Position Overview

VIB DS is looking for a creative, energetic and self-motivated Computational Chemist (Modeller) to strengthen our team. The successful candidate will work in a small team of people and will play a key role in drug discovery programs making use of structure- and ligand-based drug design approaches. This is an exciting opportunity for a recent graduate who is passionate about programming and IT support applied to computational drug discovery and who wants to make a meaningful contribution to cutting-edge projects in the development of novel therapeutics for diseases with high unmet medical needs. The candidate will contribute to projects being translated into new Biotech companies, work directly with VIB's Data Core facility, and benefit from VIB's large and diverse ecosystem of research centers, laboratories, core facilities, including the Switch lab, VIB.AI and VIB Technologies.


Analyse experimental structural data coming from both public repositories and internal VIB research labs. Conduct structural bioinformatics analyses including multiple sequence/structure alignments, binding site detection, analysis and comparisons. Propose and execute Molecular Dynamics (MD) simulation protocols.

Contribute for virtual library analysis and curation. Compile tailored virtual screening decks. Perform structure- and ligand-based virtual ligand screening and reverse virtual screening (target fishing). Propose and execute AI/Machine Learning-based protocols for de novo compound design.

Collaborate on the deployment, updating, optimization of virtual environments (e.g. conda/mamba) and containerized applications (e.g. Docker, Kubernetes), supporting AI and ML packages like as PyTorch, TensorFlow, Keras, etc. Troubleshoot computational workflows built on Python, Bash, R, and occasionally on C/C++ and CUDA.


  • Master's degree in Biochemistry, Biomedical Engineering, Pharmaceutical Sciences or a related field;
  • Strong proficiency in Unix/Linux systems and programming (Python at least, others also valued);
  • Excitement, willingness to learn and motivation to work in the application of computing and automated workflows applied to the field of drug discovery;
  • Knowledge of computational hardware and GPU technologies will be highly valued;
  • Strong interpersonal and communication skills;
  • Meticulous, independent and self-motivated;
  • Solution-driven mindset;
  • Proactive, eager to learn new techniques and expand knowledge;
  • Excellent problem-solving, troubleshooting and communication skills;
  • Sense of humor highly recommended;
  • Fluency in English (verbally and in writing) is mandatory.


  • Competitive salary;
  • Health and wellness programmes;
  • Opportunities for career development;
  • Collaborative and innovative working environment;
  • Candidate will be offered an open-ended contract;
  • Candidate will be working from our site in Leuven. Remote and/or part-time working conditions may be negotiable;
  • We offer a supportive, stimulating and international environment with an entrepreneurial mindset and a clear focus on drug development;
  • Full benefits including pension scheme and healthcare programme.

How to Apply?

Interested candidates should submit their resume, a cover letter highlighting their relevant experience and motivation for applying, and any relevant code samples or projects to [email protected] and [email protected].

Application Deadline: August 30, 2024

Note: Candidates selected based on their resume and cover letter will be invited for an interview (remote or on site). The most promising candidates might be asked for a second interview.

VIB values diversity - in backgrounds and in experiences. The institute needs people from all backgrounds and ways of life to help build a thriving scientific environment. VIB is therefore looking for candidates who are not only strong in their own aptitudes but care deeply about supporting each other's growth. VIB's collaborators are people with different strengths, experiences and backgrounds, who share a passion for science that generates impact in science and in society. Diversity not only includes race and gender identity, but also nationality, age, disability status, sexual orientation, religion and many other parts of one’s identity. All of VIB’s employees’ points of view are key to its success, and inclusion is everyone's responsibility.