Mid/Senior Computational Drug Discovery Scientist
Computational Drug Discovery Scientists use modelling and simulation to accelerate early-stage drug discovery. They design and optimize small molecules through computer-aided drug design (CADD) and structure-based modelling.
Core duties:
Running molecular docking, dynamics, and pharmacophore modelling – Using software like Schrodinger, MOE, or OpenEye.
Collaborating with medicinal chemistry and biology teams – Informing compound selection and SAR analysis.
Designing virtual screening workflows – Prioritising libraries and filtering based on predicted properties (e.g., ADMET).
Building QSAR and ML models – To predict compound activity and guide lead optimization.
Contributing to publications and intellectual property – Supporting innovation across internal pipelines or collaborations.
Candidates typically have a PhD in computational chemistry, structural biology, or cheminformatics, with strong coding and visualization skills.