"The Australian invention ‘PSICHIC’ (𝐏hy𝐒Ico𝐂𝐇em𝐈𝐂al) brings together expertise at the interface of computing technology and drug discovery to offer an entirely new approach.
Published in Nature Machine Intelligence, https://lnkd.in/gP6WKCgJ, the study demonstrates how PSICHIC uses only sequence data, alongside AI, to decode protein-molecule interactions with state-of-the-art accuracy, while eliminating the need for costly and less accurate processes such as 3D structures.
Dr Lauren May, co-lead author from the Monash Institute of Pharmaceutical Sciences (MIPS), said the team has already demonstrated that PSICHIC can effectively screen new drug candidates and perform selectivity profiling.
'Comparison of experimental and AI predictions of a large compound library against the A1 receptor - a potential therapeutic target for many diseases - demonstrated PSICHIC could effectively screen and identify a novel drug candidate. Moreover, PSICHIC was able to distinguish the functional effects of the compound or, in other words, the way in which the drug might affect our bodies,' Dr May said.
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Data scientist, AI expert and lead author, Professor Geoff Webb from Monash’s Department of Data Science and Artificial Intelligence, said while other methods for predicting protein-molecule interactions already exist, they can be expensive and falter in their ability to predict a drug's functional effects.
'The application of AI approaches to enhance the affordability and accuracy of drug discovery is a rapidly expanding area. With PSICHIC, our team has eliminated the need for 3D structures to map protein-molecule interactions, which is a costly and often restrictive requirement,' Professor Webb said.
'Instead, PSICHIC identifies the unique 'fingerprints' of specific protein-molecule interactions by applying AI to analyse thousands of protein-molecule interactions, resulting in faster and more effective screening of drug compounds without the need for rendering protein or molecule structures in high-resolution 3D.'
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The PSICHIC team has made their data, code, and optimised model available to the broader scientific community. Visit www.psichicserver.com for more information." (words in bold in original)
New AI tool for rapid and cost-effective drug discovery—Australian researchers, led by Monash University, have invented a new artificial intelligence (AI) tool which is poised to reshape virtual screening in early stage drug discovery and enhance scientists’ ability to identify potential new medicines, 18 June 2024, https://lnkd.in/gYMQS7Yt
Huan Yee Koh, Anh T. N. Nguyen, Shirui Pan, Lauren T. May & Geoffrey I. Webb, Physicochemical graph neural network for learning protein–ligand interaction fingerprints from sequence data, (2024) 𝘕𝘢𝘵𝘶𝘳𝘦 𝘔𝘢𝘤𝘩𝘪𝘯𝘦 𝘐𝘯𝘵𝘦𝘭𝘭𝘪𝘨𝘦𝘯𝘤𝘦, published on 17 June 2024, https://lnkd.in/gP6WKCgJ
Your team are doing incredible work! 👏