University of Dundee

Computational Chemist

Biological Chemistry and Drug Discovery
Job Reference: 
Closing Date: 
Thursday, May 6, 2021
Grade 8 (£41,526 - £49,553)

The School of Life Sciences at the University of Dundee is a world-class academic institution with a reputation for the excellence of its research, its high quality teaching and student experience, and the strong impact of its activities outside academia. With 900 staff from over 60 countries worldwide the School provides a dynamic, multi-national, collegiate and diverse environment with state-of-the-art laboratory, technology and teaching facilities.

The Drug Discovery Unit (DDU) (see is a fully integrated drug discovery operation based within a world class Life Sciences research environment. The DDU houses about 100 scientists structured in discipline focused teams (Medicinal Chemistry, Structural Biology, Computational Chemistry, Biophysical Screening, Biology, Compound Management, ADME/PK). Its remit is to complement BioPharma activities by tackling both neglected diseases (apicomplexan, tuberculosis and kinetoplastid disease) and validation of novel targets and mechanisms across a range of potential therapeutic areas. The DDU works to Biotech style philosophy and standards incorporating, dynamic, goal driven project management based on Target Product Profiles and Compound Selection Criteria. The project goals are therapeutic area dependent but range from quality leads demonstrating disease model proof of concept, through to pre-clinical candidates

We are recruiting for an exceptional individual to join us as a highly motivated Computational Chemist within our Drug Discovery Unit, to work as part of our multi-disciplinary drug discovery teams contributing to compound design from the hit discovery process to lead optimisation and, together with the other Computational Chemists, to drive the development of computational methods for compounds optimisation

The post is available immediately. Starting salary from £41,526 to £49,553 depending on experience. A relocation allowance is available. This post will report to the Head of Computational Chemistry.

Your priorities will include:

Develop computational chemistry methodology to enable drug discovery projects.

Apply computational chemistry methodology to drug discovery projects.

Contribute ideas to develop computational chemistry

Manage projects on a day to day

Direct line management of a number of people within the team, which will include setting their goals and deliverables, carrying out their appraisals, and ensure appropriate training is available and undertaken.

Provide reports (written and oral) internally and to collaborators and funding agencies.

Draft publications and encourage and work with other team members to write publications.

Present work, where appropriate at scientific conferences.

Contribute to the overall operation of the DDU, encouraging innovation and best practice.

Build interactions with current collaborators.

Internally establish good working relations with other disciplines with the DDU: hit discovery, medicinal chemistry, biophysical methods, drug metabolism & pharmacokinetics.

Attend quarterly review meetings from other teams within the DDU and contribute ideas and suggestions where appropriate


Who we’re looking for:

Necessary Skills and experience

Highly motivated, self-directed individual, professionally qualified with a PhD in computational chemistry, bio/cheminformatics, or a related topic.

Strong scientific background with an understanding and experience of the Drug Discovery process

Experience in both structure-based and ligand-based drug discovery

A sound knowledge of commercial molecular modelling software (e.g. Schrodinger), data visualisation (e.g. Vortex) and pipelining tools (e.g. PipelinePilot, Knime)

Experience in either Quantum Mechanics or Molecular Dynamics in drug discovery

Ability to work independently, and in close collaboration with discovery scientists as part of a team

Good time management, organisational and communication skills.

Strong interpersonal, communication and presentation skills

Desirable Experience

Excellent knowledge in at least one programming or scripting language (Python, Perl, Java, R and R-Shiny)

Experience in the creation of data workflows as well as data analysis and interpretation

Understanding the use of Machine Learning/ Artificial Intelligence in drug discovery

Line management of other computational chemists


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. Conveniently located on the banks of River Tay, our main city-centre campus is at the heart of Dundee - an up-and-coming, friendly, compact and affordable city with a rich heritage in design and technology. Just a short walk from the V&A Museum of Design Dundee, we’re close to both the train and bus stations. We also have campuses at Ninewells Hospital and in Kirkcaldy which are easily accessible via local transport links.

The DDU is part of the Wellcome Centre for Anti-infectives Research (WCAIR) ( The DDU has produced 3 clinical candidates since 2013. Over the last 3 years WCAIR has obtained multi-million pounds in grant income to found our activities and published over 85 papers, many in top ranking journals. There is a very interactive and open culture amongst WCAIR’s 170 scientists, with many collaborations between the different groups. There are also many opportunities for sharing and exchanging ideas such as weekly seminars, 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. The DDU is housed in a state-of-the-art building with cutting-edge equipment and automation for drug discovery. You can go on a virtual visit of our labs here: and further details for School of Life Sciences facilities and support for staff


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 further information about this position please contact Professor Ian Gilbert at To find out more about the Unit please visit


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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