Computational Chemist — AI-Driven Drug Discovery Lead

Axxam; Torre Annunziata; On-site; EUR 60,000 - 80,000; Full time

Job summary

Axxam is seeking an experienced Computational Chemist to support small‑molecule drug discovery in Torre Annunziata (Naples). The role blends CADD expertise, structural biology knowledge, and AI/ML‑enabled molecular design to identify and optimize chemical starting points.

You will join the Hit and Lead Discovery Group, applying structure‑ and ligand‑based design, virtual screening, docking, QSAR, and SAR interpretation to generate actionable hypotheses and design strategies.

Qualifications

• PhD in Computational Chemistry or related field.
• 2–3 years of experience in computational chemistry for drug discovery.
• Experience with structure- and ligand-based design, docking, and SAR interpretation.
• Experience with protein structures and protein-ligand complexes.

Responsibilities

• Support hit identification and lead optimization across programs.
• Design structure- and ligand-based drug design strategies.
• Plan virtual screening and compound prioritization using docking, similarity, pharmacophore modelling, and QSAR.
• Analyze and integrate data to interpret SAR and guide design.
• Apply computational methods including molecular modelling and dynamics to project questions.
• Develop reproducible computational workflows for data processing, analysis and visualization.
• Collaborate with medicinal chemists, biologists and other team members.
• Communicate results and recommendations to internal teams and partners.

Skills

Structure-based design

Ligand-based design

Molecular docking

QSAR modelling

Python/R

Data analysis

Reproducible workflows

Cross-disciplinary collaboration

Scientific communication

Education

PhD in Computational Chemistry

Tools

Schrödinger suite

REINVENT

KNIME

ChemAxon

CDD Vault

Dotmatics

GROMACS

AMBER

Job description

Axxam is seeking an experienced Computational Chemist to support small‑molecule drug discovery in Torre Annunziata (Naples). The role blends CADD expertise, structural biology knowledge, and AI/ML‑enabled molecular design to identify and optimize chemical starting points.

You will join the Hit and Lead Discovery Group, applying structure‑ and ligand‑based design, virtual screening, docking, QSAR, and SAR interpretation to generate actionable hypotheses and design strategies.