Evaluating AI models for structure-based drug design | Charlie Harris, Martin Buttenschoen

Unlocking the Future of Drug Discovery with Generative AI!
In our second talk, Charlie Harris (Cambridge) and Martin Buttenschoen (Oxford) guide us through their recent papers, PoseCheck and PoseBusters. They highlight challenges and opportunities in evaluating AI models for structure-based drug design based on physical constraints. Subscribe and stay tuned for more enlightening discussions in this series!
Links:
- PoseBusters: github.com/maabuu/posebusters
- PoseCheck: github.com/cch1999/posecheck
- VantAI: www.vant.ai
Selected publications:
- M. Buttenschoen, G.M. Morris, C. M. Deane. "PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences". arXiv (2023). doi.org/10.48550/arXiv.2308.0...
- C. Harris, K. Didi, A.R. Jamasb, C. K. Joshi, S. V. Mathis, P. Lio, T. Blundell. "Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?". arXiv (2023). doi.org/10.48550/arXiv.2308.0...