Computational Chemist
Pubblicato il 15-10-2026 - AXXAM in Città Metropolitana di Napoli
Axxam is a leading provider of integrated discovery services for the entire Life Sciences industries such as Pharmaceutical, Crop protection, Animal health, Cosmetics and Nutrition. We have world-class expertise across a broad range of discovery disciplines and innovative technologies including assay development, compound management, high throughput screening, hit identification and hit validation. Axxam is also engaged in developing strategic partnerships aimed at generating novel innovative therapies for diseases with high unmet medical needs. An open and dynamic working environment ensures high-quality results from the teams of scientists and other professionals conducting all the experimental activities, supported by an industrialized organization.
Computational Chemist:
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.
Fluent English, written and spoken, with good scientific communication skills.
Nice to Have
Experience in one or more of the following areas would be considered an advantage:
AI/ML approaches applied to molecular design and drug discovery, including generative approaches, property prediction or compound prioritization.
Advanced computational methods such as free-energy calculations, MM-GBSA, FEP, QM calculations or enhanced sampling.
ADMET and physicochemical property prediction.
Fragment-based drug discovery, covalent inhibitors or targeted protein degradation.
Experience with KNIME, ChemAxon, CDD Vault and Dotmatics.
Hands-on experience with MOE, OpenEye, GROMACS, and AMBER or equivalent.
Previous exposure to client-facing projects, CRO environments or integrated drug discovery programs.
Scientific publications, patents or presentations demonstrating contributions to computational drug discovery.
Personal Attributes
We are looking for a scientist with:
Strong scientific curiosity and problem-solving skills.
A rigorous and data-driven approach.
The ability to work collaboratively in multidisciplinary teams.
Good interpersonal and communication skills.
Enthusiasm for applying and expanding computational approaches to real drug discovery challenges.
Axxam is an equal opportunity employer
Axxam offers a stimulating work environment and a competitive salary. If your background and personal experience fit this profile, please send your complete application, including a brief description of your experience, your CV and a list of references to the address below or upload it at our on-line contact centre: http://www.axxam.com/careers/job-listing. Please, add to your CV the following statement: "I hereby grant permission to use my personal data in accordance with the Italian Leg. Dec. 196/2003".
Axxam S.p.A.
Openzone - via Meucci 3 - 20091 Bresso (Milano, Italy)
Fax +39 02 2105602 – www.axxam.com