Search Results for author: Tom Blundell

Found 2 papers, 2 papers with code

Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?

2 code implementations14 Aug 2023 Charles Harris, Kieran Didi, Arian R. Jamasb, Chaitanya K. Joshi, Simon V. Mathis, Pietro Lio, Tom Blundell

Deep generative models for structure-based drug design (SBDD), where molecule generation is conditioned on a 3D protein pocket, have received considerable interest in recent years.

Benchmarking

Structure-based Drug Design with Equivariant Diffusion Models

2 code implementations24 Oct 2022 Arne Schneuing, Charles Harris, Yuanqi Du, Kieran Didi, Arian Jamasb, Ilia Igashov, Weitao Du, Carla Gomes, Tom Blundell, Pietro Lio, Max Welling, Michael Bronstein, Bruno Correia

Here we show how a single pre-trained diffusion model can be applied to a broader range of problems, such as off-the-shelf property optimization, explicit negative design, and partial molecular design with inpainting.

Specificity

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