arXiv:2605. 08767v2 Announce Type: replace Abstract: Recent advances in generative modeling have enabled significant progress in structure-based drug design (SBDD).
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NEAT-POCKET is a pocket‑conditioned extension of the autoregressive NEAT model that generates 3D molecules atom by atom within protein binding pockets, maintaining atom permutation invariance and explicitly modeling hydrogen atoms. It outperforms existing baselines on the CrossDocked and SPINDR datasets, achieving competitive structure‑based generation performance while sampling significantly faster. The model also supports pocket‑conditioned fragment completion, a capability directly useful for lead optimization and scaffold elaboration in drug design.
arXiv:2606. 06717v1 Announce Type: cross Abstract: While generative AI models have demonstrated remarkable success in structure-based drug design, they predominantly rely on deep binding pockets and struggle to sample effective ligands for challenging low-pocketability targets, such as the historically "undruggable" oncology targets KRAS and MYC.
arXiv:2506. 14488v2 Announce Type: replace-cross Abstract: Structure-based drug design (SBDD) models are central to modern pharmaceutical research, enabling the rational exploration of protein-ligand interactions at atomic resolution.
arXiv:2607. 18144v1 Announce Type: cross Abstract: Structure-based drug design (SBDD) leverages the 3D structure of protein targets, often complemented by other spatial constraints, to generate candidate binding molecules.
arXiv:2606. 23856v1 Announce Type: new Abstract: Generative molecular models for drug design are a promising direction with much active research.
arXiv:2609.16527v1 Announce Type: cross Abstract: Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with...