Molecular Modeler
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In this role, you will be supporting our drug discovery projects (essentially small molecules) from hit identification to lead optimization by leveraging computational methods, structural biology, and AI/machine learning.
Key Responsibilities
Structure-based and Ligand-Based Drug Design:
Apply relevant CADD techniques —e.g. molecular docking, molecular dynamics (MD), free energy calculations, protein modelling, pharmacophore modeling—to design and optimize novel tool compounds and drug candidates.
AI/ML Integration:
Use and adapt machine learning/deep learning models for predictive property modeling (e.g. ADMET), generative chemistry, and protein-ligand interaction scoring.
Project Team Collaboration:
Act as a dedicated computational chemistry expert within multidisciplinary project teams, closely collaborating with medicinal chemists, structural biologists, and pharmacologists to interpret experimental data and contribute to the optimization of preclinical drug candidates.
Cheminformatics & Data Infrastructure:
Support the analysis and management of large-scale chemical and biological datasets and integrate them into computational workflows.
Methodological Innovation:
Keep up to date with scientific literature and recent developments in computational drug discovery, helping to evaluate, implement, and benchmark new software and algorithms of interest.
Profile & Requirements
Education:
Master (MSc) or PhD degree in Computational Chemistry, Molecular Modeling, (Medicinal) Chemistry, Computational Biology or Pharmaceutical Sciences with a specialization in Drug Discovery, Bioinformatics with experience in molecular modeling, or a closely related discipline.
Experience:
3 to 5 years of post-PhD professional CADD experience, preferably within the pharmaceutical & biotech sector.
Technical Expertise:
- Familiar with standard CADD software suites (experience with Schrödinger applications is a plus).
- Programming and scripting skills for workflow automation, data analysis, and machine learning integration.
- Hands‑on experience with molecular dynamics simulations and binding free energy methods.
Soft Skills & Competencies:
- A collaborative team player with strong communication skills, capable of working independently and clearly presenting complex CADD findings within a multidisciplinary team (e.g. chemists, biologists, BD...)
- Goal‑oriented, scientifically rigorous, with strong problem‑solving abilities and a high standard of quality and attention to detail.
- Fluent in English (both written and spoken). Working knowledge of Dutch or French is considered an asset.
What makes this role attractive :
- High level of autonomy in contributing to shaping the drug discovery portfolio
- Exposure to innovative science and new therapeutic approaches
- Personal approach in a dynamic environment without too many layers of governance
Employment contract of unlimited duration. Competitive salary package.
- Biotech agility (SME) combined with long-term stability (KULeuven based funding)
- Opportunity to make high-impact scientific contributions