Smart Compounds: Overcoming Challenges
Jan Hettenhausen1, Rebecca Lang1, Julie Toohey1 1Griffith University, 170 Kessells Road, Nathan, Qld, Australia
Abstract
Situation
Compounds Australia, located within Griffiths’ Institute for Drug Discovery provides nationally funded research infrastructure to support leading-edge research drug discovery. The Compounds Australia Structure PoRtal (CASPeR) was used by researchers to access information on open access samples. The application was plagued with performance issues and inadequate functionality, creating significant obstacles for client uptake and use of the platform.
Task
The eResearch Services team developed a robust, high-performing and budget-friendly application to replace the outdated system. The goal was to introduce improved functionalities, reduce cost burden, and optimise performance, thereby better serving our clients, while also providing a solid platform for future development opportunities.
Action
To achieve this, we leveraged open-source chemistry toolkits, integrating them directly into the application and database. This allowed us to significantly enhance functionalities, such as Similarity and Substructure search, that were previously limited. The development strategy prioritised performance optimisation and cost-effectiveness to align with budget constraints and clients’ needs.
Result
Smart Compounds, developed on a lean budget, is comparable to larger databases such as PubChem in capabilities. It provides an accessible and efficient platform for searching Compounds Australia’s open-access compound libraries, promoting smarter, faster, and more efficient drug discovery. This transformative shift from CASPeR to Smart Compounds demonstrates that high-value eResearch service can be delivered even within stringent budget constraints. The presentation will delve into strategic performance optimisation and technical aspects of the project, highlighting the power of open-source tools in fostering innovation and efficiency in research technology.
Biography
Jan Hettenhausen is a Senior Development Engineer and Tech Lead in the eResearch & Specialised Platforms Team at Griffith University. His work primarily involves system analysis, design, coding, testing, debugging, and maintenance of research related software applications. Jan’s professional background straddles both industry application and research, with a focus predominantly on the practical use of technology.
Rebecca Lang, Facility Manager (Acting) & Operations Manager of Compounds Australia provides support for drug discovery research within Australia and Internationally. Rebecca’s experience provides an invaluable combination of skills essential for specialist compound management including high end laboratory automation, high throughput screening and a thorough knowledge of drug discovery principles and practices. Rebecca is currently leading a >$10 million infrastructure project to transform the facility bringing next generation compound management technology and systems to Australia for the benefit of Australian researchers.
Julie Toohey is Business Analyst who works in the eResearch & Specialised Advisory Team within Digital Solutions at Griffith University. With a wealth of experience in the academic environment, Julie is currently providing comprehensive support to Compounds Australia located at Griffith Research Institute Drug Discovery (GRIDD) helping to deliver next generation compound management infrastructure projects. Her dedication and skills in advancing research data practices is evident through her co-authorship of several highly cited publications. Julie works tirelessly to leverage her expertise to drive innovation and enhance scholarly endeavors at Griffith University. https://orcid.org/0000-0002-4249-8180