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Principal Scientist, Computational Chemistry – Domainex

About Us: 

Domainex is a multi-award winning integrated drug discovery CRO that has been setting the highest standards in drug discovery, with a particular emphasis on small molecule research, since 2001. We work in partnership with clients from a variety of sectors including academic, pharmaceutical, biotechnology and patient foundation organisations around the world.   Our vision is to be the pre-eminent partner for innovative drug discovery services that improve the quality of life for people living with disease. 

We offer our clients tailored services for every step of the drug discovery process, from expression of recombinant proteins and screening against disease targets to identify hit compounds, through the design and medicinal chemistry optimisation of hits and leads, to take these all the way to pre-clinical drug candidates.  Our multidisciplinary team of scientists works closely with our partners to generate innovative ideas, and to deliver high-quality results and outputs (e.g. crystallography-grade proteins and novel compounds that meet the desired target product profile), whilst at all times upholding the very highest standards of confidentiality.  We have established a strong reputation with a very high level of repeat business and a proven record of success, some of which we can illustrate through the publications and case studies our clients have allowed us to put in the public domain. We have received several awards recognising our customer focus and innovative approach to drug discovery.

What Are We Looking For In This Exciting New Role?

When you join Domainex we will be looking for you to have the ability to – 

  • Utilize a platform of computational chemistry techniques to deliver programs of research for client sponsored projects
  • Apply your knowledge of computational chemistry within a drug discovery setting to influence clients to pursue further value-creating research projects
  • In conjunction with the Domainex leadership team proactively contribute and drive implementation of new computational chemistry tools and services
  • Seek to publish articles/papers, posters and patents to contribute to upholding the strong scientific reputation of Domainex in the market place
  • Line manage up to 1 scientist and set their research goals
  • Support the business development team by providing technical input in securing new business

What Educational Background Are We Expecting?

  • A PhD in Computational Chemistry

What Experience Will You Have?

  • Hold > 5 years of experience as a computational chemist within a professional drug design environment or organization
  • A sound knowledge of general computational chemistry techniques including open source packages
  • Experience in the areas of SBDD and virtual screening highly preferred but not mandatory
  • Proven experience of working with small molecules and knowledge of compound design principles
  • A good understanding of the related drug discovery disciplines necessary to support drug discovery programs, such as chemistry and structural biology
  • Versed in the use of pipelining tools, such as Knime, within a drug discovery setting
  • Experience with Linux and high-performance computing
  • Effective verbal and written communication skills
  • Motivated and pro-active for addressing new challenges and providing solutions
  • Evidence of a high level of soft skills and the fostering of cross discipline relationships
  • Working within multi-disciplinary project teams
  • Track record of training and mentoring more junior computational chemists preferred but not mandatory.

What Can We Offer You?

Your highly competitive salary will be determined by your qualifications and your experience along with our excellent benefits package of a 5% pension contribution from yourself with a 10% contribution by Domainex; a private medical insurance scheme for you with discounted benefits for your family; annual leave of 25 days plus bank holidays and a day off for your birthday; loyal service awards and other great benefits such as discounted gym membership and a lift share scheme.

We are based on the Chesterford Research Park just outside of the beautiful market town of Saffron Walden, fifteen miles from the beautiful city of Cambridge.   Chesterford Research Park has fabulous facilities including a restaurant, a gym, a six hole golf course and woodland walks.  

We welcome all applications into our already diverse and inclusive workplace where we do all we can to assist each and every member of our fantastic team to reach their full potential in their chosen field.   Feel free to apply for this role today or drop us a line to have a chat as there may be other options for you to explore within our growing organisation. Contact Andrew Ratcliffe to apply or for more information.

Opportunities at University of Dundee

Two opportunities in computational chemistry at the University of Dundee are available, and are inviting applications until early September 2022:


Drug Discovery Unit, University of Dundee
Tenured position at Reader/ Professorial Level

We are seeking an experienced computational chemist and drug discoverer to be Head of
Computational Chemistry in the Drug Discovery Unit (DDU) at the University of Dundee.
This is an exciting position to develop novel computational chemistry methodology (accessing our screening, structural and DMPK data) and apply it to live drug discovery programmes in infectious diseases affecting Low and Middle Income Countries and innovative targets in a range of human diseases. This is a substantive leadership post in a highly collaborative environment. The successful applicant will be part of the DDU Leadership Team, which steers and leads the organisation. They will also manage a team of 10 computational chemists working on our projects and in method development.

Established for 16 years, The Drug Discovery Unit (DDU) in the School of Life Sciences
( is a unique, university-based, fully integrated, Biotech-style drug discovery operation with an annual turnover of ~£12M and 130 dedicated scientists, most with a Biotech/Pharma background.

The unit has purpose-built laboratories and state-of-the-art equipment for drug discovery and expertise in assay design, high-throughput and high-content screening, molecular pharmacology, medicinal, computational and analytical chemistry, DMPK and efficacy models. We develop molecules up to and including pre-clinical drug candidates.

Together with our Pharma and Product Development Partners, the DDU has delivered 4 compounds into the clinic, contributed to 7 spin-outs, and has a rich portfolio of programs at the lead-optimisation and hit-to-lead stages.

The DDU has an international reputation for its work on neglected infectious diseases and is a key component of the Wellcome Centre for Anti-Infectives Research at Dundee (about 70% of our activity). Our Innovative Targets Portfolio works in collaboration with leading scientists from academia to address novel targets in cancer, inflammation and neurodegeneration, leading to licencing dealsand spin-out (about 30% of our activity).

What this post offers:
This post offers the successful applicant an opportunity to have a very significant leadership role in a unique discovery team, with opportunities to develop their own computational chemistry methodology to facilitate drug discovery programmes, apply this novel methodology to drug discovery programmes and head a team of computational chemists to support drug discovery programmes. We are interested in developing our artificial intelligence and machine learning capabilities within the DDU and have a large database of experimental data for AI/ML training and validation. There is also opportunity for collaboration with structural biologists within the DDU and computational scientists in our Division of Computational Biology.

Required Attributes:
• A degree and PhD in a degree related to computational chemistry
• Experience in developing novel computational methodology related to drug discovery.
• Experience in computational chemistry applied to drug discovery.
• Experience in structurally enabled drug discovery programmes.
• Experience in developing collaborative projects with external partners.
• An enthusiasm for introducing innovation computational chemistry to support the drug discovery process.
• Ability to develop and lead multidisciplinary teams of scientists.
• Ability to present projects internally and externally.
• Initiative and willingness to work flexibly to meet milestones and deadlines.
• Excellent decision making, interpersonal and communication skills.
• Experience and/or willingness to write funding applications.

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 40 countries worldwide the School provides a dynamic, multi-national, collegiate and diverse environment with state-of-the-art laboratory, technology and teaching facilities. 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 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.

Commitment to DORA

The School of Life Sciences has been fully committed to the principals of the San Francisco Declaration on Research Assessment (DORA) since 2013. In assessing applicants, we consider the scientific quality of their published research papers, but do not take into account where the papers were published and do not consider journal-based metrics, such as Journal Impact Factors.

For further information about this position please contact Professor Ian Gilbert 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.

To apply, follow this position


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 highly motivated and expert Senior Computational Chemist to join our Computational Chemistry. At grade 8 of the University pay scale (currently £42,149 – £50,296), this is a high responsibility role that offers you the opportunity to play an influential role in shaping the direction of the Computational Chemistry team and to contribute to the DDU drug discovery effort 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
– contribute to developing in-depth knowledge and improving our drug discovery process
– contribute to delivering drug candidates that address major global diseases.

The team 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 successful candidate will report to the Head of Computational Chemistry and will:

Collaborate within interdisciplinary discovery teams (internally and with external collaborators) to define project strategy, and drive execution Act as a computational chemistry lead for at least one of the DDU disease portfolios, leading and coordinating the work of other computational chemists. 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 Drive the further development of our compound optimisation platform Use timely decision making to ensure focus and delivery of key project/team objectives. Promote high levels of productivity and urgency Line manage and mentor junior team members. setting their goals and deliverables, carrying out their appraisals, and ensure appropriate training is available and undertaken. coordinate HPC resources and act as interface with IT

To apply

For more information please contact Ian Gilbert (

Head of Computational Chemistry, Domainex, Cambridge UK

Applications are invited from talented and experienced computational chemists to establish and lead Domainex’s computational chemistry department.

The candidate will be a leader in the computational field providing strategic direction to drug discovery projects. The remit of the role will be to expand the computational group, however, in the short term the role will require a degree of ‘hands-on’ relevant experience. Previous experience of management of teams is desirable.

Main Roles and Responsibilities

  • Work within multi-disciplinary project teams and provide insight into the future drug discovery project direction and work closely with medicinal chemists and biologist to solve key project challenges.
  • Working with several clients to agree and implement project strategy, with responsibility for the day-to-day reporting and communication of project progress to the clients.
  • Manage the relationship with existing computational consultants and ensure project delivery.
  • Build a computational chemistry team for the future, ensuring scientific excellence by mentoring and line-managing computational scientists with varying experience levels.
  • Ensure delivery of client projects and provision of expert computational chemistry support to the medicinal chemistry team (currently 40 chemists)
  • Work closely with protein and structural biology groups to assist with protein structure determination.
  • Liaise with the biology team to assess druggability of protein targets to facilitate target selection.
  • Develop innovative solutions and workflows for the computational and medicinal chemistry teams.
  • Implementation of machine learning and AI workflows into the computational and drug design process.
  • Support the business development team by providing technical input and securing new business for Domainex.
  • Play an active role as a member of the chemistry leadership team, using your knowledge to contribute to growing the department and influencing R&D and company strategy.

You will hold a PhD or a BSc/MSc degree in computational chemistry or natural sciences, supported by a proven track record and delivery of projects to assist in the drug discovery projects across hit identification, hit-to-lead and lead optimisation projects in large pharma, biotech or CRO sectors.  You will have an extensive knowledge of computational chemistry. A thorough understanding of drug discovery and biology concepts would be advantageous in order to make key decisions for multidisciplinary drug discovery project teams. The role will involve significant interaction with external customers and the successful candidate will have excellent communication and inter-personal skills along with the ability to clearly summarise and present scientific results and ideas.

If you would like to apply for this position, please send your CV and a covering letter, quoting reference HCC0322 to

Closing Date: 30th April 2022, Please Note: This job post will be closed as soon as sufficient applicants have been received.

Principal Scientist, Computational Chemistry, Turbine AI
Job location: Budapest Starting date Q2 2022
Status: Full-time Industry Biotechnology, Pharmaceutical
Contractual status: Employee Manage others: No
Level1 – Junior 2 – Experienced 3 – Senior / Expert 4 – Lead

Turbine AI is a foremost innovative start-up company deploying AI technologies to push the boundaries of next generation drug discovery. We welcome candidates who are willing to develop cutting-edge ideas for our newly formed in vitro laboratory thereby contributing to the diversity and excellence of our community.

About the role
You’ll join our Drug Discovery Team that is responsible to run Turbine’s drug discovery efforts. As a principal scientist in computational chemistry, you’ll be working with medicinal chemists and biologists to support the design of novel bioactive molecules and future potential drugs.

You’ll be actively supporting the target prioritization process with your structural biology skills in order to select the most promising targets for modulation.

Your tasks will also include using various computational tools for running virtual screening campaigns (both ligand-based and structure-based), compound property prediction, and assessing new cheminformatics software regarding their potential impact on drug discovery workflows at Turbine.

Key responsibilities
• Work effectively in a multidisciplinary team to evaluate and prioritize new disease targets using computational and in particular binding site detection methods (based on both experimental and predicted protein structural information)
• Apply ligand-based and structure-based drug design approaches at all stages of the drug discovery pipeline
• Develop computational methods and workflows to support drug discovery projects
• Interact proactively with the medicinal chemistry team as well as external organizations to drive compound design
• Evaluate new computational techniques for applicability in company processes
• Documentation of work in written form, and oral presentation of results

What we offer
• Cutting-edge in vitro target validation technology – with potential of publishing
• Unique in silico-in vitro bioplatform
• Place to develop and materialize own ideas, with creativity being the only limiting factor
• Dynamic interdisciplinary and international team of biologists, MDs, data scientists, developers and world class scientific advisory board
• Competitive salary (EUR/HUF) and support for professional development
• Relocation package if needed

About you
• Degree in a life science or computer science discipline (PhD preferred)
• Post-degree experience in a crossfunctional drug discovery environment (preferably in pharmaceutical industry) applying various methods of computeraided drug discovery to advance drug discovery projects
• Experience with state-of-the-art modelling techniques and software packages
• Broad understanding of chemical, biological and pharmacological data
• Ability to communicate compound design ideas and strategies fluently and clearly
• Able to work within a multi-disciplinary team to define a path forward
• Excellent communicator, especially when working with colleagues from other specialities
• Ability to work alone and mentor others, results-oriented thinking-
• A habit to create comprehensible but scientifically accurate documentations
• People management experience either in the academia or in the industry
• A strong external network of contacts across industry and academia to engage in ideas and knowledge share

If you are interested in this offer, please apply on our website:

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