PhD in Mitigating Synthesisability Loss in 3D Generative Models for Drug Discovery University of Liverpool in United Kingdom

This fully funded PhD project at the University of Liverpool addresses a central challenge in modern drug discovery: designing molecules that are both novel and practically synthesisable using advanced 3D generative models. The research will combine 3D generative modelling, structural informatics, and chemical insight to systematically investigate how molecular novelty impacts synthesisability, and to develop new methods to mitigate synthesisability loss. The project will leverage state-of-the-art 3D architectures and integrate conditioning constraints from high-quality informatics sources such as the Cambridge Structural Database. Multiple levels of 3D complexity, including interaction field constraints from resources like Isostar, Superstar, and hotspot potentials, will be explored to understand their impact on synthesisability. Validation will be performed through case studies on well-characterised systems, ensuring direct relevance to molecule discovery pipelines.

The supervisory team includes Dr Anthony Bradley (Department of Chemistry), Dr Gabriella Pizzuto (Department of Computer Science and Informatics), and Dr John Ward (Department of Chemistry), with additional expertise from Dr Ian Wall (GlaxoSmithKline) and Dr Bojana Popovic (Cambridge Crystallographic Data Centre). The team offers a world-leading, interdisciplinary environment spanning chemistry automation, drug discovery, AI, and robotics. The project is part of the EPSRC Centre for Doctoral Training in Digital and Automated Materials Chemistry, based in the Materials Innovation Factory, the largest industry-academia colocation in UK physical science.

The successful candidate will receive comprehensive training in robotic, digital, chemical, and physical thinking, preparing them for domain-specific research in materials design, discovery, and processing. The PhD programme is developed with 35 industrial partners to produce flexible, employable researchers who can communicate across domains. The studentship covers full home tuition fees and a maintenance grant for 4 years (starting at £21,805 for 2026-27), with additional support for research training, consumables, and conference attendance. Limited scholarships are available to cover the fee difference for outstanding international students. Disabled Students’ Allowance may be available for eligible candidates.

Applicants should have a strong background in Chemistry, Computer Science, Materials Science, or a related discipline. International applicants must provide English language certificates if required. Required documents include university transcripts, degree certificates, passport details, a personal statement, CV, and contact details for two referees. Early application is encouraged as interviews are conducted on a rolling basis and the position may be filled before the deadline. For informal enquiries, contact Dr Anthony Bradley at [email protected].

References for background reading include foundational papers on 3D generative molecular design and structural informatics. The University of Liverpool is committed to diversity and inclusion, supporting students with caring responsibilities, disabilities, or other personal circumstances.