Efficient multicomponent pharmaceutical crystal form screening with crystal structure prediction

Many active pharmaceutical ingredients can be co-crystallised with another small molecule (coformer) to produce materials with improved solubility, stability or manufacturability. However, identifying which coformer will produce suitable crystal forms remains a major challenge. Existing computational screening approaches provide useful guidance but often do not explicitly assess crystal packing and solid-state stability. Crystal structure prediction (CSP) can provide this information but is currently too computationally expensive for routine large-scale screening.

In this project, you will develop accelerated CSP workflows that retain predictive accuracy while dramatically reducing computational cost. Working with newly developed methods and machine-learned interatomic potentials, you will create tools capable of screening large libraries of coformers. You will investigate whether stable cocrystals or the propensity to form a cocrystal can be identified without performing a complete CSP study for every candidate system.

The research combines computational chemistry, machine learning, crystal engineering and scientific software development. You will work with the open-source mol-CSPy software package that we develop in our research group, and will collaborate closely with researchers at AstraZeneca, gaining exposure to industrial pharmaceutical development and real-world solid-form challenges. You will also have opportunities for visits or placement activities with AstraZeneca.

The outcomes of this project will include new computational methodologies for pharmaceutical crystal screening, published research papers, and software tools that support the development of future medicines.

You will receive training in:

• crystal structure prediction and molecular simulation
• machine learning methods for molecular and materials modelling
• crystal engineering and solid-state chemistry
• scientific software development in Python
• high-performance computing
• scientific communication and presentation skills
• industrial pharmaceutical research through collaboration with AstraZeneca

Entry requirements

A UK 2:1 honours degree, or its international equivalent, in one of the following:

• chemistry
• materials science
• or a closely related discipline

Essential skills:

• strong organisational and communication skills
• the ability to work both independently and as part of a team

Desirable skills:

• coding experience, preferably in Python

You should have an interest in developing methods for industrially relevant research and are expected to collaborate closely with AstraZeneca.

Fees and funding

We offer a range of funding opportunities for both UK and international students. Horizon Europe fee waivers automatically cover the difference between overseas and UK fees for qualifying students.

Competition-based Presidential Bursaries from the University cover the difference between overseas and UK fees for top-ranked applicants.

Competition-based studentships offered by our schools typically cover UK-level tuition fees and a stipend for living costs for top-ranked applicants.

Funding will be awarded on a rolling basis, so apply early for the best opportunity to be considered.

For more information, please visit our postgraduate research funding pages.

How to apply

Apply now

You need to:

• choose programme type (Research), 2027/28, Faculty of Engineering and Physical Sciences
• select Full time or Part time
• search for programme PhD Chemistry (7189)
• add name of the supervisor in section 2 of the application

Applications should include:

• your CV (resumé)
• 2 academic references
• degree transcripts and certificates to date
• English language qualification (if applicable)

Contact us

Faculty of Engineering and Physical Sciences

For questions about applying, doctoralcollege-admissions@soton.ac.uk.

Project leader

For an initial conversation, G.M.Day@soton.ac.uk

The School of Chemistry & Chemical Engineering is committed to promoting equality, diversity inclusivity as demonstrated by our Athena SWAN award. We welcome all applicants regardless of their gender, ethnicity, disability, sexual orientation or age, and will give full consideration to applicants seeking flexible working patterns and those who have taken a career break. The University has a generous maternity policy, onsite childcare facilities, and offers a range of benefits to help ensure employees’ well-being and work-life balance. The University of Southampton is committed to sustainability and has been awarded the Platinum EcoAward.