The Vall d´Hebron Institute of Oncology (VHIO) Seeks a “The Vall d´Hebron Institute of Oncology (VHIO) Seeks a "Junior Postdoc – AI for Multi-Target Drug Design"

Reference: 2026-42-01

Application deadline: 31/07/2026

Number of vacancies: 1

The AI-Driven Drug Discovery Group at the Vall d’Hebron Institute of Oncology (VHIO) in Barcelona, led by Dr. Albert Antolin, is seeking a highly motivated Junior Postdoctoral Researcher to contribute to the development, validation and application of computational approaches for small-molecule drug discovery.

The successful candidate will participate in several interdisciplinary early drug discovery projects focused on the identification and optimization of novel therapeutic strategies for cancer. The position will involve the development and application of machine learning, cheminformatics and computer-aided drug design methodologies to support hit discovery, multi-target drug design and translational research programs.

This is a highly collaborative position offering a unique opportunity to work at the interface of artificial intelligence, medicinal chemistry and cancer biology. The candidate will contribute to the design of innovative computational methods, analysis of large-scale chemical and biological datasets, and development of software tools that facilitate data-driven decision making in drug discovery.

The successful applicant will work closely with experimental and computational scientists within VHIO and with national and international collaborators, contributing to projects spanning hit discovery, polypharmacology, drug repurposing and AI-driven molecular design.

https://vhiovidaprogramme.eu/wp-content/uploads/2025/08/GroupDescription_Albert-antolin.pdf

Functions

• Develop and apply computational methodologies to support early small-molecule drug discovery projects, including hit identification, multi-target drug design and molecular optimization.

• Design and implement data-driven algorithms integrating large-scale chemical, biological and pharmacological datasets to support quantitative decision-making throughout the drug discovery process.

• Develop, maintain and expand computational tools and user-friendly software applications that facilitate the analysis and visualization of drug discovery data.

• Apply machine learning, cheminformatics and computer-aided drug design approaches to translational research projects in close collaboration with experimental scientists.

• Contribute to the design and implementation of generative AI workflows for molecular design and optimization.

• Lead and contribute to scientific publications, competitive grant applications and dissemination of research findings through presentations at national and international conferences.

Requirements:

• PhD (completed or close to completion) in Computational Medicinal Chemistry, Cheminformatics, Computational Chemistry, or a related quantitative discipline.

• Training in small-molecule drug discovery, medicinal chemistry or computer-aided drug design.

• Training in machine learning, cheminformatics, molecular modelling and/or analysis of large-scale chemical and biological datasets.

• Experience with interdisciplinary research at the interface of computational and experimental drug discovery will be considered an advantage.

• Demonstrated experience in computational medicinal chemistry, cheminformatics or computer-aided small-molecule drug discovery, evidenced by peer-reviewed publications, software development and/or methodological contributions.

• Experience developing computational methods, algorithms or data-driven approaches for the analysis of chemical and biological datasets.

• Experience programming in Python and developing reproducible computational workflows.

• Experience applying machine learning and/or artificial intelligence methodologies to drug discovery or related biomedical applications.

• Experience with multi-target drug discovery, polypharmacology or target prioritization approaches.

• Experience with molecular docking, virtual screening, molecular dynamics or structure-based drug design.

• Experience developing scientific software, computational tools or graphical user interfaces for research applications.

• Experience applying generative AI or molecular design algorithms to prospective drug discovery projects.

• Experience working in interdisciplinary environments involving computational and experimental scientists.

• Experience contributing to peer-reviewed publications and presenting research at scientific meetings.

• Experience participating in international research collaborations

Skills:

• Ability to work independently and drive ambitious scientific projects.

• Strong analytical and problem-solving skills.

• Excellent programming practices and commitment to developing robust, reproducible and well-documented computational workflows.

• Ability to communicate computational methods and results effectively to multidisciplinary audiences, including experimental scientists.

• Strong organizational and time-management skills, with the ability to manage multiple research projects simultaneously.

• Proactive, creative and solution-oriented mindset with a genuine interest in developing innovative computational methodologies.

• Willingness to learn new computational approaches and rapidly adapt to emerging technologies in AI and drug discovery.

• Excellent communication skills and fluency in spoken and written English.

Additional information:

We offer:

• 📈The possibility of developing your professional career in a competitive environment.

• 🧠To be part of a center that is constantly developing, pursuing excellence in research and collaborating with leading teams.

• 🫱🏻‍🫲🏾We offer and promote a diverse and inclusive environment, and welcome all people equally, regardless of age, disability, gender, nationality, race, religion or sexual orientation.

• 🪴We care about our environment and understand the importance of sustainability. We have the GreenVhio program, which you can be a part of.

Conditions:

• 📝Permanent contract. “El contrato es parte de la ayuda CEX2025-001603-S, financiado por MICIU/AEI/10.13039/501100011033 correspondiente a la convocatoria 2025 para Centros de excelencia «Severo Ochoa» y Unidades de excelencia «María de Maeztu», dentro del Programa Estatal para la Investigación y el Desarrollo Experimental, en el marco del Plan Estatal de Investigación Científica, Técnica y de Innovación 2024-2027".

• 🗓️Full-time position, 37.5 hours per week.

• 💶Salary according to qualifications and experience following VHIO pay scales.

• 💳Flexible remuneration program (includes restaurant vouchers/cards, transport, medical insurance, and “baby daycare” voucher).

• ⏰Flexible working hours and measures to balance work, family, and personal life, and promote gender equality, as established in the VHIO collective agreement.

• 🗺️24 days of holidays and 6 personal days.

• 🎓Fully subsidized Catalan, Spanish, or English courses.

• 🏃‍➡️Take advantage of doing sports at great prices with WellHub.

• 🩺You’ll have access to weekly physiotherapy sessions at the office, offered at a reduced price for the team.

Vall d’Hebron Institute Oncology (VHIO) endorses the Requirements and Principles of the European Charter for Researchers, the Code of Conduct for the Recruitment of Researchers promoted by the European Commission and follows Equal Opportunities policies.

On 10th April 2018 VHIO was awarded the “HR Excellence in Research” logo. Our Institute was consequently granted permission to use the HR Excellence in Research Award logo as demonstration of its stimulating and favourable work environment in line with the Charter & Code.