University of Dundee

Machine Learning/AI Generative Modelling Specialist

Drug Discovery Unit
Job Reference: 
Closing Date: 
Sunday, May 1, 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 Machine Learning/AI Generative Modelling Specialist to join our Computational Chemistry Team led by Dr. Fabio Zuccotto. The position offers you an opportunity to grow your expertise and track record by having a key role in developing and implementing new computational methods for drug discovery. 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.

Role Responsibility:

The successful candidate will report to the Head of Computational Chemistry and will work on the application of Machine Learning and AI generative approaches in drug discovery and, together with the other Computational Chemists, will contribute to the further development of our compound optimisation platform. In particular:

  • Apply ML/AI to accelerate the evolution of drug discovery hits to leads and identify opportunity for further development and process optimisation
  • 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
Candidate Requirements:

Skills and experience required:

  • Highly motivated, self-directed individuals qualified with a PhD in Computational Chemistry or related subjects with a focus on ML/AI
  • Knowledge of concepts related to drug discovery and development – good understanding of chemical structures, molecular descriptors and chemical space representations
  • 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 applying ML/AI methods to problems of pharmaceutical interest


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 Biological Chemistry and Drug Discovery Division and Drug Discovery Unit operate on an external funding basis. The Principal Investigators within these units are highly successful in securing external funding for their multi-disciplinary and highly collaborative research and activities. 

 For any informal enquiry please contact

Additional Information:

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:

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 as a full range of disability services, create an enjoyable and inclusive place to work.
Dundee lies in an area of outstanding natural beauty, including large sandy beaches and the Scottish Highlands less than an hour away. The city has lots to offer with fantastic attractions such as the striking V&A Dundee, the Dundee Rep, Dundee Contemporary Arts and more. Read more about the rewarding work and life environment in Dundee. Read more about the rewarding work and life environment in Dundee (

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