Structure-based Drug Design with Equivariant Diffusion Models
Fuente:
arXiv
Saved in:
| Main Authors: | Schneuing, Arne, Harris, Charles, Du, Yuanqi, Didi, Kieran, Jamasb, Arian, Igashov, Ilia, Du, Weitao, Gomes, Carla, Blundell, Tom, Lio, Pietro, Welling, Max, Bronstein, Michael, Correia, Bruno |
|---|---|
| Format: | Preprint |
| Published: |
2022
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Multi-domain Distribution Learning for De Novo Drug Design
by: Schneuing, Arne, et al.
Published: (2025)
by: Schneuing, Arne, et al.
Published: (2025)
RetroBridge: Modeling Retrosynthesis with Markov Bridges
by: Igashov, Ilia, et al.
Published: (2023)
by: Igashov, Ilia, et al.
Published: (2023)
Flow-Based Fragment Identification via Binding Site-Specific Latent Representations
by: Neeser, Rebecca Manuela, et al.
Published: (2025)
by: Neeser, Rebecca Manuela, et al.
Published: (2025)
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
by: Cretu, Miruna, et al.
Published: (2024)
by: Cretu, Miruna, et al.
Published: (2024)
Evaluating representation learning on the protein structure universe
by: Jamasb, Arian R., et al.
Published: (2024)
by: Jamasb, Arian R., et al.
Published: (2024)
Flows, straight but not so fast: Exploring the design space of Rectified Flows in Protein Design
by: Chen, Junhua, et al.
Published: (2025)
by: Chen, Junhua, et al.
Published: (2025)
RNA-FrameFlow: Flow Matching for de novo 3D RNA Backbone Design
by: Anand, Rishabh, et al.
Published: (2024)
by: Anand, Rishabh, et al.
Published: (2024)
gRNAde: Geometric Deep Learning for 3D RNA inverse design
by: Joshi, Chaitanya K., et al.
Published: (2023)
by: Joshi, Chaitanya K., et al.
Published: (2023)
A framework for conditional diffusion modelling with applications in motif scaffolding for protein design
by: Didi, Kieran, et al.
Published: (2023)
by: Didi, Kieran, et al.
Published: (2023)
Structure-based drug design by denoising voxel grids
by: Pinheiro, Pedro O., et al.
Published: (2024)
by: Pinheiro, Pedro O., et al.
Published: (2024)
Score-Based Generative Models for Designing Binding Peptide Backbones
by: Boom, John D, et al.
Published: (2023)
by: Boom, John D, et al.
Published: (2023)
Challenges and Guidelines in Deep Generative Protein Design: Four Case Studies
by: Zheng, Tianyuan, et al.
Published: (2024)
by: Zheng, Tianyuan, et al.
Published: (2024)
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)
Training Dynamics of Learning 3D-Rotational Equivariance
by: Shen, Max W., et al.
Published: (2025)
by: Shen, Max W., et al.
Published: (2025)
Will More Expressive Graph Neural Networks do Better on Generative Tasks?
by: Zou, Xiandong, et al.
Published: (2023)
by: Zou, Xiandong, et al.
Published: (2023)
Antibody DomainBed: Out-of-Distribution Generalization in Therapeutic Protein Design
by: Tagasovska, Nataša, et al.
Published: (2024)
by: Tagasovska, Nataša, et al.
Published: (2024)
MotifBench: A standardized protein design benchmark for motif-scaffolding problems
by: Zheng, Zhuoqi, et al.
Published: (2025)
by: Zheng, Zhuoqi, et al.
Published: (2025)
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining
by: Liu, Shengchao, et al.
Published: (2023)
by: Liu, Shengchao, et al.
Published: (2023)
A Cross-Field Fusion Strategy for Drug-Target Interaction Prediction
by: Zhang, Hongzhi, et al.
Published: (2024)
by: Zhang, Hongzhi, et al.
Published: (2024)
An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation
by: Zhang, Zhongyue, et al.
Published: (2025)
by: Zhang, Zhongyue, et al.
Published: (2025)
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design
by: Liu, Shengchao, et al.
Published: (2024)
by: Liu, Shengchao, et al.
Published: (2024)
Graph-structured Small Molecule Drug Discovery Through Deep Learning: Progress, Challenges, and Opportunities
by: Li, Kun, et al.
Published: (2025)
by: Li, Kun, et al.
Published: (2025)
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)
Inverse problems with experiment-guided AlphaFold
by: Maddipatla, Advaith, et al.
Published: (2025)
by: Maddipatla, Advaith, 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)
Customized Subgraph Selection and Encoding for Drug-drug Interaction Prediction
by: Du, Haotong, et al.
Published: (2024)
by: Du, Haotong, et al.
Published: (2024)
Artificial Intelligence Approaches for Anti-Addiction Drug Discovery
by: Chen, Dong, et al.
Published: (2025)
by: Chen, Dong, et al.
Published: (2025)
On Novel Approach for Computing Distance based Indices of Anti-tuberculosis Drugs
by: Gunawardhana, D. C., et al.
Published: (2024)
by: Gunawardhana, D. C., et al.
Published: (2024)
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling
by: Zhang, Zaixi, et al.
Published: (2024)
by: Zhang, Zaixi, et al.
Published: (2024)
DrugCLIP: Contrastive Drug-Disease Interaction For Drug Repurposing
by: Lu, Yingzhou, et al.
Published: (2024)
by: Lu, Yingzhou, et al.
Published: (2024)
AI-driven Alternative Medicine: A Novel Approach to Drug Discovery and Repurposing
by: Bilokon, Oleksandr, et al.
Published: (2024)
by: Bilokon, Oleksandr, et al.
Published: (2024)
A cautious user's guide in applying HMMs to physical systems
by: Schweiger, Max, et al.
Published: (2025)
by: Schweiger, Max, et al.
Published: (2025)
Latent-Y: A Lab-Validated Autonomous Agent for De Novo Drug Design
by: Latent Labs Team, et al.
Published: (2026)
by: Latent Labs Team, et al.
Published: (2026)
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models
by: Gao, Bowen, et al.
Published: (2025)
by: Gao, Bowen, et al.
Published: (2025)
Drug-like antibodies with low immunogenicity in human panels designed with Latent-X2
by: Latent Labs Team, et al.
Published: (2025)
by: Latent Labs Team, et al.
Published: (2025)
Sculpting Molecules in Text-3D Space: A Flexible Substructure Aware Framework for Text-Oriented Molecular Optimization
by: Zhang, Kaiwei, et al.
Published: (2024)
by: Zhang, Kaiwei, et al.
Published: (2024)
MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models
by: Kapuśniak, Kacper, et al.
Published: (2025)
by: Kapuśniak, Kacper, et al.
Published: (2025)
ETDock: A Novel Equivariant Transformer for Protein-Ligand Docking
by: Yi, Yiqiang, et al.
Published: (2023)
by: Yi, Yiqiang, et al.
Published: (2023)
Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
by: Jing, Bowen, et al.
Published: (2023)
by: Jing, Bowen, et al.
Published: (2023)
Mesoporous Silica Nanoparticles-based Smart Nanocarriers for Targeted Drug Delivery in Colorectal Cancer Therapy
by: Mann, Rochelle A., et al.
Published: (2024)
by: Mann, Rochelle A., et al.
Published: (2024)
Similar Items
-
Multi-domain Distribution Learning for De Novo Drug Design
by: Schneuing, Arne, et al.
Published: (2025) -
RetroBridge: Modeling Retrosynthesis with Markov Bridges
by: Igashov, Ilia, et al.
Published: (2023) -
Flow-Based Fragment Identification via Binding Site-Specific Latent Representations
by: Neeser, Rebecca Manuela, et al.
Published: (2025) -
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
by: Cretu, Miruna, et al.
Published: (2024) -
Evaluating representation learning on the protein structure universe
by: Jamasb, Arian R., et al.
Published: (2024)