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Yuanhuan Mo

dblp:439/1503 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 3 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › molecular informatics › molecular modeling › molecular docking
flexible docking
0.912025
FIGRDock: Fast Interaction-Guided Regression for Flexible Docking · NeurIPS 2025
Bioinformatics and computational biology › molecular informatics › molecular modeling
molecular docking
0.912025
FIGRDock: Fast Interaction-Guided Regression for Flexible Docking · NeurIPS 2025
Bioinformatics and computational biology › drug discovery › drug design
structure-based drug design
0.912025
FIGRDock: Fast Interaction-Guided Regression for Flexible Docking · NeurIPS 2025

Methods — techniques the papers use, named apart from their topics

regression model · 0.9diffusion model · 0.9
YearPublicationVenuePosition
2025 FIGRDock: Fast Interaction-Guided Regression for Flexible Docking
abstract
Flexible docking, which predicts the binding conformations of both proteins and small molecules by modeling their structural flexibility, plays a vital role in structure-based drug design. Although recent generative approaches, particularly diffusion-based models, have shown promising results, they require iterative sampling to generate candidate structures and depend on separate scoring functions for pose selection. This leads to an inefficient pipeline that is difficult to scale in real-world drug discovery workflows. To overcome these challenges, we introduce FIGRDock, a fast and accurate flexible docking framework that understands complicated interactions between molecules and proteins with a regression-based approach. FIGRDock leverages initial docking poses from conventional tools to distill interaction-aware distance patterns, which serve as explicit structural conditions to directly guide the prediction of the final protein-ligand complex via a regression model. This one-shot inference paradigm enables rapid and precise pose prediction without reliance on multi-step sampling or external scoring stages. Experimental results show that FIGRDock achieves up to 100× faster inference than diffusion-based docking methods, while consistently surpassing them in accuracy across standard benchmarks. These results suggest that FIGRDock has the potential to offer a scalable and efficient solution for flexible docking, advancing the pace of structure-based drug discovery.
Shikun Feng, Bicheng Lin, Yuanhuan Mo, Yuyan Ni, Wenyu Zhu, Wei-Ying Ma, Yanyan Lan
NeurIPS3