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Sosei Heptares presents latest methodological advances in AI applied to SBDD at 12th International Conference on Chemical Structures, the Netherlands

By Sosei Heptares Computational Chemistry Team | Aug 10, 2022

The International Conference on Chemical Structures (ICCS)1 takes place every three years at Noordwijkerhout (the Netherlands), bringing together experts in the field of cheminformatics (including AI/machine learning) from both academia and industry. Due to the pandemic, the 12th meeting (June 12-16 2022) took place after a four-year gap and thus it gave an opportunity for the community to come together after a long hiatus. Three representatives from Sosei Heptares presented their work this year: Mr Morgan Thomas, Ms Dominique Sydow and Dr Noel O’Boyle.

A packed auditorium heard Morgan Thomas describe the latest advance from his PhD in a presentation entitled “Augmented Hill-Climb improves language-based de novo molecule generation as benchmarked via the open source MolScore platform”. This work is funded by Sosei Heptares, and co-supervised by Dr. Chris de Graaf (Senior Director, Head of Computational Chemistry), Dr Noel O’Boyle (Principal Scientist Computational Chemistry) and Prof. Andreas Bender (University of Cambridge). In this presentation Morgan described a methodological improvement in how Deep Neural Networks are trained on chemical data that both improves the speed at which this can be done (by 45-fold) and improves the results (by 1.5-fold). Together these make it feasible to combine structure-based drug design methods with Deep Neural Networks2-3, thus leveraging the structural data on GPCRs that Sosei Heptares has built up.

Dr Noel O’Boyle presented related work investigating whether we can make it easier for AI-based methods to learn (and predict) chemical structures: “Application of DeepSMILES to machine-learning of chemical structures”. In addition, Dominique Sydow (Scientist, Computational Chemisry) gave an overview of her previous work on kinase structural chemogenomics together with ongoing work on GPCRs at Sosei Heptares in that area: “Integrated Structural Cheminformatics Analysis Tools for Customisable Chemogenomics-Driven Kinase and GPCR Drug Design”.


All of these presentations are available here.

1 ICCS Website

2  View Paper  Journal of Cheminformatics

View Paper   ChemRxiv