University of Dundee

Molecular Modeller Specialist

Drug Discovery Unit
Job Reference: 
Closing Date: 
Monday, March 14, 2022
£33,309 - £40,927
The DDU is a fully integrated “Biotech style” drug discovery organisation with cutting edge facilities ( We are passionate about tackling unmet medical need. We have two areas of activity: drug discovery for globally important neglected and emerging infectious diseases (including TB, malaria, coronaviruses), that affect millions of people across the world every year and Innovative Targets across a variety of different diseases.

We work to BioPharma philosophy and standards, incorporating a dynamic, goal driven project management strategy based on Target Product Profiles and Compound Selection Criteria. Our team of 130 scientists, has extensive experience of all aspects of drug discovery gained within the BioPharma industry. Our exceptional skill set within a university enables us to work with major BioPharma and technology companies and world-class Life Sciences research partners, to improve how high quality drug discovery is carried out for these diseases.

We are recruiting for a Molecular Modeller Specialist within our Computational Chemistry Team, led by Dr Fabio Zuccotto.

The salary is in the range of £33,309 - £40,927 based on experience. The post is available immediately. A relocation package is also available.

The position offers you the opportunity play an influential role in the DDU drug discovery projects working collaboratively with medicinal chemists, structural biologists, biologists and biophysicists. It also provides an opportunity to be a part of a world-leading university-based drug discovery group, gain an in-depth knowledge of the drug discovery process and contribute to delivering drug candidates that address major global diseases.

The DDU Computational Chemistry Team

The team (currently 10 people) offers a multicultural environment and comprises a variety of computational chemistry backgrounds (molecular modelling, molecular dynamics, quantum mechanics, machine learning, chemoinformatics, artificial intelligence). The team is fully embedded in the drug discovery process providing industry standard molecular modelling solutions and is developing a platform for compounds optimisation combining quantum mechanics, machine learning and artificial intelligence generative approaches. The Team benefits from HPC capabilities, industry standard molecular modelling software (Schrodinger, Optibrium, Molecular Discovery) and a wide portfolio of additional computational tools.

The post will allow the scientist to be part of a large drug discovery team, giving you the opportunity to learn about drug discovery and exposure to the latest developments in drug discovery. It will also provide a format to enable the computational chemistry that you develop to be implemented in drug discovery programmes.
Your priorities will include:
  • leverage computational chemistry methods and tools to the development of innovative solutions to help drive the development of our compounds from hit to lead optimisation
  • lead evaluation of enzyme classes as potential drug targets
  • together with the other Computational Chemists, contribute to the further development of our compound optimisation platform
  • Collaborate within interdisciplinary discovery teams (internally and with external collaborators) to define project strategy, and drive execution
  • Use timely decision making to ensure focus and delivery of key project objectives. Promote high levels of productivity and urgency
Skills and Experience:
  • Highly motivated, self-directed individuals qualified with a PhD in Computational Chemistry or related subjects with relevant postdoctoral experience 
  • Knowledge of concepts related to drug discovery and development
  • Knowledge of python programming
  • Experience with high performance computing
  • A strong knowledge of the latest innovations and technology in computational chemistry, and an openness to explore new methods for drug discovery
  • The ability to properly report, organise and publish research data
  • The willingness to contribute to scientific publications
  • Strong solution-oriented attitude
  • High motivation to learn
  • Spirit of innovation and creativity
  • Good time and priority management
  • Ability to work independently, and in close collaboration with in-house discovery scientists and external collaborators as part of a team
  • Strong interpersonal, communication and presentation skills

Additional skills that might be advantageous:

  • Previous experience in drug discovery will be highly valued
  • Fragment Based Drug Discovery
Established for over 15 years, The Drug Discovery Unit (DDU), School of Life Sciences is a university-based, fully integrated, Biotech-style drug discovery operation with an annual turnover of ~£12M and 130 dedicated scientists, many with a Biotech/Pharma background. The DDU’s remit is to complement Biotech/Pharma activities by tackling early-stage small molecule drug discovery across a range of therapeutic areas. The DDU has leading scientists, state-of-the-art technologies, purpose-built laboratories, and key therapeutic expertise in a range of diseases. The DDU develops first-in-class differentiated therapeutics and collaborates with many of the world's top pharmaceutical companies. Our outputs include new drug candidates and validated novel drug targets for major infectious diseases, e.g. leishmaniasis, malaria and TB, as well as cancer and neurodegeneration. The DDU has also contributed to the establishment of 7 new companies.
The DDU is part of the Wellcome Centre for Anti-infectives Research (WCAIR There is a very interactive and open culture amongst WCAIR’s 180 scientists, with many collaborations between the different groups. There are also many opportunities for sharing and exchanging ideas such as weekly seminars, pizza lunches, 6-monthly symposia and an annual retreat.

WCAIR and the DDU are embedded in the School of Life Sciences which has been consistently rated ‘5-star’ by the UK national Research Assessment Exercise. Dundee has twice been named ‘the best place to work in Europe’ in a poll of scientists conducted by The Scientist magazine.

You can go on a virtual visit of our labs here: and further details for School of Life Sciences facilities and support for staff are available here:

We are one of the UK’s leading universities – internationally recognised for our expertise across a range of disciplines and research breakthroughs in multiple areas, including science, medicine and engineering, amongst many others. 

The University of Dundee is a signatory of the Researcher Development Concordat and is committed to enhancing the research environment and culture. Engagement and support of activities which assist the researcher development agenda at the University is therefore essential.

For further information about this position please contact Dr Fabio Zuccotto at

As an internationally diverse institution, we welcome job applicants from all countries and nationalities. The School of Life Sciences is proud to employ staff from over 40 different nations.

The diversity of our staff and students helps to make the University of Dundee a UK university of choice for undergraduate, postgraduate and distance learning. Family friendly policies, staff networks for BME, Disabled and LGBT staff, membership of Athena SWAN, the ECU Race Equality Charter and Stonewall as well a full range of disability services, create an enjoyable and inclusive place to work. 

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