We are seeking an experienced and highly motivated Computational Chemist to support and drive small-molecule drug discovery programs. The successful candidate will combine strong CADD expertise, structural biology knowledge, and practical experience with AI/ML-enabled molecular design to identify and optimize high-quality chemical starting points. The role requires a solid foundation in computational chemistry and CADD, together with the ability to integrate structural, chemical and biological data into actionable hypotheses and compound-design strategies.The successful candidate will join our group of Hit and Lead Discovery Group based in Torre Annunziata – Naples.

Key Responsibilities

- Support hit identification, hit-to-lead and lead optimization activities across different drug discovery programs.
- Design and apply structure-based and ligand-based drug design strategies to support compound identification and optimization .
- Plan and execute virtual screening and compound prioritization activities, using appropriate approaches such as molecular docking, similarity searching, pharmacophore modelling and QSAR modeling .
- Analyze and integrate chemical, structural and biological data to interpret structure-activity relationships and guide compound design and prioritization.
- Apply appropriate computational methods, including molecular modelling and molecular dynamics , to address project-specific scientific questions.
- Develop and implement reproducible computational workflows for data processing, analysis and visualization.
- Work closely with medicinal chemists,



biologists and other project team members to support data-driven decision-making.
- Clearly communicate computational results, recommendations and project updates to internal teams and, when appropriate, external partners and clients.

Qualifications & Skills

- Ph.D. in Computational Chemistry, Chemistry, Structural Biology, Biophysics, Bioinformatics , or a closely related discipline.
- At least 2-3 years of relevant experience in computational chemistry applied to drug discovery, preferably in an industrial, biotech, pharmaceutical or CRO environment.
- Good knowledge and practical experience in structure-based and ligand-based drug design , virtual screening, molecular docking and SAR interpretation; in binding-site analysis, FEP calculations, similarity search, pharmacophore modeling, and QSAR models
- Experience working with protein structures and protein-ligand complexes , including experimental or predicted structural models.
- Hands-on experience with one or more commonly used molecular modelling platforms and tools, such as preferably the Schrödinger suite and REINVENT.
- Ability to work with chemical and biological datasets and to develop or use reproducible computational workflows.
- Ability to implement scalable algorithms and computational workflows for the analysis of large-scale molecular datasets, including clustering, similarity analysis, dimensionality reduction and chemical space exploration.
- Familiarity with Python, R or other programming/scripting languages used for scientific data analysis.
- Ability to work effectively in a multidisciplinary drug discovery environment

📌 Chimico computazionale (Napoli)
🏢 Axxam
📍 Napoli