We are seeking an experienced and highly motivatedSe desidera conoscere i requisiti per questo ruolo, continui a leggere per trovare tutte le informazioni pertinenti.Computational Chemistto 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 ResponsibilitiesSupporthit identification, hit-to-lead and lead optimizationactivities across different drug discovery programs.Design and applystructure-based and ligand-based drug design strategiesto support compound identification and optimization.Plan and executevirtual screening and compound prioritizationactivities, using appropriate approaches such as molecular docking, similarity searching, pharmacophore modelling and QSAR modeling.Analyze and integratechemical, structural and biological datato interpret structure-activity relationships and guide compound design and prioritization.Apply appropriate computational methods, includingmolecular modelling and molecular dynamics, to address project-specific scientific questions.Develop and implementreproducible computational workflowsfor 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 & SkillsPh.D. inComputational Chemistry, Chemistry, Structural Biology, Biophysics, Bioinformatics, or a closely related discipline.At least 2‑3 years of relevant experiencein computational chemistry applied to drug discovery, preferably in an industrial, biotech, pharmaceutical or CRO environment.Good knowledge and practical experience instructure-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 withprotein 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 theSchrödinger 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 withPython, R or other programming/scripting languagesused for scientific data analysis.Ability to work effectively in amultidisciplinary drug discovery environment .Fluent English, written and spoken, with good scientific communication skills.Nice to HaveExperience 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 asfree‑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 withKNIME, ChemAxon, CDD Vault and Dotmatics.Hands‑on experience with MOE, OpenEye, GROMACS, and AMBER or equivalent.Previous exposure toclient‑facing projects, CRO environments or integrated drug discovery programs .Scientific publications, patents or presentations demonstrating contributions to computational drug discovery.Personal AttributesStrong 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 employerAxxam offers a stimulating work environment and a competitive salary.Axxam S.P.A.#J-18808-Ljbffr

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