AI/ML Manager – Drug Discovery

About the role

We are looking for a highly skilled Manager with deep expertise in AI/ML, deep learning, and computational chemistry to lead a cross‑disciplinary research team focused on accelerating drug discovery. The role combines technical leadership with strategic vision to drive innovative AI‑driven solutions in pharmaceutical R&D.

Key responsibilities

• Lead, mentor and grow a team of AI scientists, computational chemists and data engineers.
• Define research strategy, align milestones with drug discovery goals and collaborate with medicinal chemists, biologists and clinicians.
• Develop and apply cutting‑edge deep learning models (graph neural networks, generative models, foundation models) for molecular property prediction, de novo design and protein‑ligand interactions.
• Utilize computational chemistry techniques (docking, molecular dynamics, QSAR, free‑energy perturbation, ADME/Tox modeling) to validate AI predictions.
• Design integrated AI + physics‑based workflows to accelerate candidate selection and ensure reproducibility, scalability and regulatory compliance.
• Act as a bridge between computational and experimental teams, present findings to leadership and collaborate with external partners, academia and consortia.
• Oversee data management, drive publications, patents and intellectual‑property creation in AI‑driven drug discovery.

Required profile

• PhD in Computer Science, Computational Chemistry, Cheminformatics, Bioinformatics or related field.
• 10+ years of experience in AI/ML for drug discovery or computational chemistry, including 2–3 years in a leadership role.
• Proven track record of applying deep‑learning models (transformers, GNNs, generative models) to drug discovery problems.
• Experience with drug design platforms and cheminformatics toolkits (RDKit, OpenEye, Schrodinger, MOE) and molecular simulation software.

Required skills

• Python
• PyTorch / TensorFlow
• Scikit‑learn
• DeepChem
• RDKit, OpenEye, Schrodinger, MOE
• Cloud platforms (AWS, GCP, Azure)
• High‑performance computing environments