We are seeking an experienced and highly motivated

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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

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. xysqume

Axxam is an equal opportunity employer
Axxam offers a stimulating work environment and a competitive salary.

Axxam S.p.A.

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📌 Chimico computazionale (Torre Annunziata)
🏢 Axxam
📍 Torre Annunziata