Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
Fuente:
arXiv
Saved in:
| Main Authors: | Zhou, Xiangxin, Xiao, Yi, Lin, Haowei, He, Xinheng, Guan, Jiaqi, Wang, Yang, Liu, Qiang, Zhou, Feng, Wang, Liang, Ma, Jianzhu |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design
by: Zhou, Xiangxin, et al.
Published: (2024)
by: Zhou, Xiangxin, et al.
Published: (2024)
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
by: Guan, Jiaqi, et al.
Published: (2024)
by: Guan, Jiaqi, et al.
Published: (2024)
Group Ligands Docking to Protein Pockets
by: Guan, Jiaqi, et al.
Published: (2025)
by: Guan, Jiaqi, et al.
Published: (2025)
Designing Cyclic Peptides via Harmonic SDE with Atom-Bond Modeling
by: Zhou, Xiangxin, et al.
Published: (2025)
by: Zhou, Xiangxin, et al.
Published: (2025)
Bridging Text and Molecule: A Survey on Multimodal Frameworks for Molecule
by: Xiao, Yi, et al.
Published: (2024)
by: Xiao, Yi, et al.
Published: (2024)
Decomposed Direct Preference Optimization for Structure-Based Drug Design
by: Cheng, Xiwei, et al.
Published: (2024)
by: Cheng, Xiwei, et al.
Published: (2024)
Full-Atom Peptide Design based on Multi-modal Flow Matching
by: Li, Jiahan, et al.
Published: (2024)
by: Li, Jiahan, et al.
Published: (2024)
Binding-Adaptive Diffusion Models for Structure-Based Drug Design
by: Huang, Zhilin, et al.
Published: (2024)
by: Huang, Zhilin, et al.
Published: (2024)
SeedProteo: Accurate De Novo All-Atom Design of Protein Binders
by: Qu, Wei, et al.
Published: (2025)
by: Qu, Wei, et al.
Published: (2025)
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling
by: Zhang, Zaixi, et al.
Published: (2024)
by: Zhang, Zaixi, et al.
Published: (2024)
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
by: Peng, Xingang, et al.
Published: (2022)
by: Peng, Xingang, et al.
Published: (2022)
Orientation-Aware Graph Neural Networks for Protein Structure Representation Learning
by: Li, Jiahan, et al.
Published: (2022)
by: Li, Jiahan, et al.
Published: (2022)
UniMatch: Universal Matching from Atom to Task for Few-Shot Drug Discovery
by: Li, Ruifeng, et al.
Published: (2025)
by: Li, Ruifeng, et al.
Published: (2025)
Antigen-Specific Antibody Design via Direct Energy-based Preference Optimization
by: Zhou, Xiangxin, et al.
Published: (2024)
by: Zhou, Xiangxin, et al.
Published: (2024)
Full-Atom Peptide Design with Geometric Latent Diffusion
by: Kong, Xiangzhe, et al.
Published: (2024)
by: Kong, Xiangzhe, et al.
Published: (2024)
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization
by: Zhou, Xiangxin, et al.
Published: (2024)
by: Zhou, Xiangxin, et al.
Published: (2024)
Steering Protein Family Design through Profile Bayesian Flow
by: Gong, Jingjing, et al.
Published: (2025)
by: Gong, Jingjing, et al.
Published: (2025)
DCI: An Accurate Quality Assessment Criteria for Protein Complex Structure Models
by: Wang, Wenda, et al.
Published: (2024)
by: Wang, Wenda, et al.
Published: (2024)
A Protein Structure Prediction Approach Leveraging Transformer and CNN Integration
by: Zhou, Yanlin, et al.
Published: (2024)
by: Zhou, Yanlin, et al.
Published: (2024)
Towards More Accurate Full-Atom Antibody Co-Design
by: Wu, Jiayang, et al.
Published: (2025)
by: Wu, Jiayang, et al.
Published: (2025)
Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design
by: He, Yi, et al.
Published: (2025)
by: He, Yi, et al.
Published: (2025)
The Dance of Atoms-De Novo Protein Design with Diffusion Model
by: Qin, Yujie, et al.
Published: (2025)
by: Qin, Yujie, et al.
Published: (2025)
Systems-Structure-Based Drug Design
by: Zaballa, Vincent D., et al.
Published: (2024)
by: Zaballa, Vincent D., et al.
Published: (2024)
Design of Ligand-Binding Proteins with Atomic Flow Matching
by: Liu, Junqi, et al.
Published: (2024)
by: Liu, Junqi, et al.
Published: (2024)
Latent-X: An Atom-level Frontier Model for De Novo Protein Binder Design
by: Latent Labs Team, et al.
Published: (2025)
by: Latent Labs Team, et al.
Published: (2025)
Atom-level Protein Representation Learning Improves Protein Structure Prediction
by: Kim, Taewon, et al.
Published: (2026)
by: Kim, Taewon, et al.
Published: (2026)
Ligand-Conditioned Discrete Diffusion for Protein Sequence-Structure Co-Design
by: Wei, Chen, et al.
Published: (2026)
by: Wei, Chen, et al.
Published: (2026)
Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings
by: Sengar, Aditya, et al.
Published: (2025)
by: Sengar, Aditya, et al.
Published: (2025)
RiboFlow: Conditional De Novo RNA Co-Design via Synergistic Flow Matching
by: Ma, Runze, et al.
Published: (2025)
by: Ma, Runze, et al.
Published: (2025)
ProteinWeaver: A Divide-and-Assembly Approach for Protein Backbone Design
by: Ma, Yiming, et al.
Published: (2024)
by: Ma, Yiming, et al.
Published: (2024)
Fast and Versatile RNA Design via Motif-level Divide-and-Conquer and Structure-level Rival Search
by: Zhou, Tianshuo, et al.
Published: (2026)
by: Zhou, Tianshuo, et al.
Published: (2026)
Consistent Synthetic Sequences Unlock Structural Diversity in Fully Atomistic De Novo Protein Design
by: Reidenbach, Danny, et al.
Published: (2025)
by: Reidenbach, Danny, et al.
Published: (2025)
AtomSurf : Surface Representation for Learning on Protein Structures
by: Mallet, Vincent, et al.
Published: (2023)
by: Mallet, Vincent, et al.
Published: (2023)
SCOP: A Sequence-Structure Contrast-Aware Framework for Protein Function Prediction
by: Ma, Runze, et al.
Published: (2024)
by: Ma, Runze, et al.
Published: (2024)
Zero-Shot 3D Drug Design by Sketching and Generating
by: Long, Siyu, et al.
Published: (2022)
by: Long, Siyu, et al.
Published: (2022)
Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension
by: Li, Jiahan, et al.
Published: (2024)
by: Li, Jiahan, et al.
Published: (2024)
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design
by: Wang, Dannong, et al.
Published: (2024)
by: Wang, Dannong, et al.
Published: (2024)
MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
by: Qu, Yanru, et al.
Published: (2024)
by: Qu, Yanru, et al.
Published: (2024)
Generative Flows on Synthetic Pathway for Drug Design
by: Seo, Seonghwan, et al.
Published: (2024)
by: Seo, Seonghwan, et al.
Published: (2024)
PKAG-DDI: Pairwise Knowledge-Augmented Language Model for Drug-Drug Interaction Event Text Generation
by: Wang, Ziyan, et al.
Published: (2025)
by: Wang, Ziyan, et al.
Published: (2025)
Similar Items
-
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design
by: Zhou, Xiangxin, et al.
Published: (2024) -
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
by: Guan, Jiaqi, et al.
Published: (2024) -
Group Ligands Docking to Protein Pockets
by: Guan, Jiaqi, et al.
Published: (2025) -
Designing Cyclic Peptides via Harmonic SDE with Atom-Bond Modeling
by: Zhou, Xiangxin, et al.
Published: (2025) -
Bridging Text and Molecule: A Survey on Multimodal Frameworks for Molecule
by: Xiao, Yi, et al.
Published: (2024)