Aug 2025· Nature Machine Intelligence· Vol 7, pp. 1308 - 1321· 21 citations· ⚡ 2 influential· 82 references
TL;DR
RAPiDock is presented, an all-atom diffusion model that predicts peptide–protein binding patterns across 92 amino acid types, enabling high-throughput virtual screening for advancing therapeutic peptide design and serve as a powerful tool for high-throughput virtual screening with structural precision.
Vilya-2 is the structure-prediction oracle that de novo peptide design pipelines require--establishing the all-atom approach as a general foundation for the design and evaluation of de novo peptide therapeutics.
Pascal Sturmfels, Naozumi Hiranuma, Milad Salem et al.· arXiv.org· 0 citations
The resulting model, HydrAffinity, is an interaction-free, dynamic sparse model that uses pre-trained encoders and MoE for parameter-efficient learning and outperforms all interaction-free methods and matches state-of-the-art interaction-based methods on CASF-2016.
Structure-based drug design (SBDD) models are central to modern pharmaceutical research, enabling the rational exploration of protein-ligand interactions at atomic resolution. However, most existing approaches frame molecular generation as an isolated optimization or a one-to-one matching task, overlooking the shared b...
Dong Xu, Zhang-Fan Yang, Junchuang Cai et al.· IEEE transactions on computa...· 1 citation
It is shown that prospective structure selection, rather than structure generation, represents the primary bottleneck in ensemble-based VS, highlighting an urgent need for novel structural descriptors to identify high-performing conformations.
Jaeoh Shin, K. Joo, Jejoong Yoo· Journal of Chemical Informat...· 1 citation
A clear pattern is revealed in LLM spatial capabilities: while they still lag behind state-of-the-art approaches, they are promising and can handle multiple spatial constraints simultaneously, enabling scaling to heterogeneous setups.
Thomas MacDougall, Maksim Kuznetsov, Roman Schutski et al.· arXiv.org· 1 citation
This work proposes a method to compute accurate kinetics for general ligand-unbinding problems at modest computational expense and minimal fine tuning, building on the AIMMD path sampling framework and opting for modelling the committor with a single descriptor-free, equivariant graph neural network shared across all s...
Simon M. Lichtinger, Roberto Covino· 0 citations
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