Copertina

A 3D pocket-aware and affinity-guided diffusion model for lead optimization

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Qiao, Anjie, Xie, Junjie, Huang, Weifeng, Zhang, Hao, Rao, Jiahua, Zheng, Shuangjia, Yang, Yuedong, Wang, Zhen, Li, Guo-Bo, Lei, Jinping
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Machine Learning Artificial Intelligence
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

A 3D pocket-aware and evolutionary conserved interaction guided diffusion model for molecular optimization
di: Qiao, Anjie, et al.
Pubblicazione: (2025)

A Novel Framework for Multi-Modal Protein Representation Learning
di: Zheng, Runjie, et al.
Pubblicazione: (2025)

BindCLIP: A Unified Contrastive-Generative Representation Learning Framework for Virtual Screening
di: Qiao, Anjie, et al.
Pubblicazione: (2026)

Incorporating Retrieval-based Causal Learning with Information Bottlenecks for Interpretable Graph Neural Networks
di: Rao, Jiahua, et al.
Pubblicazione: (2024)

Efficient Protein Optimization via Structure-aware Hamiltonian Dynamics
di: Wang, Jiahao, et al.
Pubblicazione: (2026)

E(3)-invariant diffusion model for pocket-aware peptide generation
di: Liang, Po-Yu, et al.
Pubblicazione: (2024)

De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion
di: Sun, Xichen, et al.
Pubblicazione: (2026)

Autoregressive fragment-based diffusion for pocket-aware ligand design
di: Ghorbani, Mahdi, et al.
Pubblicazione: (2023)

RiboFlow: Conditional De Novo RNA Co-Design via Synergistic Flow Matching
di: Ma, Runze, et al.
Pubblicazione: (2025)

The paranoid pocket guide / Cameron Tuttle
di: Tuttle, Cameron

The pocket idiot's guide to Italian / Gabrielle Euvino
di: Euvino, Gabrielle

Representation-Guided Discrete Molecular Graph Retrosynthesis
di: Huang, Jiahai, et al.
Pubblicazione: (2026)

FuseDiff: Symmetry-Preserving Joint Diffusion for Dual-Target Structure-Based Drug Design
di: Wu, Jianliang, et al.
Pubblicazione: (2026)

Physics-guided and fabrication-aware inverse design of photonic devices using diffusion models
di: Seo, Dongjin, et al.
Pubblicazione: (2025)

A 10-question pocket guide to making MSD work for you
Pubblicazione: (2024)

Text-guided multi-property molecular optimization with a diffusion language model
di: Xiong, Yida, et al.
Pubblicazione: (2024)

Sequential test sampling for stochastic derivative-free optimization
di: Ding, Anjie, et al.
Pubblicazione: (2025)

Composable Score-based Graph Diffusion Model for Multi-Conditional Molecular Generation
di: Qiao, Anjie, et al.
Pubblicazione: (2025)

Retrieval Augmented Diffusion Model for Structure-informed Antibody Design and Optimization
di: Wang, Zichen, et al.
Pubblicazione: (2024)

An Energy-Adaptive Elastic Equivariant Transformer Framework for Protein Structure Representation
di: Zhang, Zhongyue, et al.
Pubblicazione: (2025)

PGDM: Physically guided diffusion model for land surface temperature downscaling
di: Zhang, Huanyu, et al.
Pubblicazione: (2025)

Generative method for aerodynamic optimization based on classifier-free guided denoising diffusion probabilistic model
di: Deng, Shisong, et al.
Pubblicazione: (2025)

Physics-guided diffusion models for inverse design of disordered metamaterials
di: Xie, Ziyuan, et al.
Pubblicazione: (2026)

Integrated optimization of needle paths and dwell time for individualized template‐guided interstitial brachytherapy
di: Qinglong Yao, et al.
Pubblicazione: (2026)

A Queueing Theoretic Perspective on Low-Latency LLM Inference with Variable Token Length
di: Yang, Yuqing, et al.
Pubblicazione: (2024)

A safety governor for learning explicit MPC controllers from data
di: Mao, Anjie, et al.
Pubblicazione: (2025)

Beam field guided diffusion model for liver cancer radiotherapy dose distribution prediction
di: Xiangxu Cao, et al.
Pubblicazione: (2025)

ETC: training-free diffusion models acceleration with Error-aware Trend Consistency
di: Xie, Jiajian, et al.
Pubblicazione: (2025)

Wall laws for viscous flows in 3D randomly rough pipes: optimal convergence rates and stochastic integrability
di: Higaki, Mitsuo, et al.
Pubblicazione: (2024)

Asia. In thaksin's pocket
Pubblicazione: (2002)

Green pockets with seeds
di: Deng‐Fei Li, et al.
Pubblicazione: (2024)

Denoising diffusion and latent diffusion models for physics field simulations
di: Jia, Yuan, et al.
Pubblicazione: (2026)

Synergy Between Oxygen Vacancies and Surface Plasmon Resonance Effect in of Bi@Vo‐Bi2O3 for Efficient Photocatalytic Performance Under Visible Light
di: Jinhuan Cheng, et al.
Pubblicazione: (2025)

Compound heterozygosity of a De novo 16q24.1 deletion and missense mutation in COX4I1 leads to developmental regression, intellectual disability, and seizures
di: Zhen Liu, et al.
Pubblicazione: (2025)

General Geometry-aware Weakly Supervised 3D Object Detection
di: Zhang, Guowen, et al.
Pubblicazione: (2024)

NABench: Large-Scale Benchmarks of Nucleotide Foundation Models for Fitness Prediction
di: Li, Zhongmin, et al.
Pubblicazione: (2025)

Effective Protein-Protein Interaction Exploration with PPIretrieval
di: Hua, Chenqing, et al.
Pubblicazione: (2024)

Analysis of a splitting-differentiation population model leading to cross-diffusion
di: Galiano, Gonzalo, et al.
Pubblicazione: (2015)

A thermodynamic and analytical description on the quantitative phase-field model with enhanced interface diffusivity
di: Li, Yue, et al.
Pubblicazione: (2024)

Geophysical inverse problems with measurement-guided diffusion models
di: Ravasi, Matteo
Pubblicazione: (2025)