DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties
Fuente:
arXiv
Saved in:
| Main Authors: | Kim, Hyeongwoo, Moon, Seokhyun, Zhung, Wonho, Kim, Shinwoo, Lim, Jaechang, Kim, Woo Youn |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug Design
by: Lee, Joongwon, et al.
Published: (2024)
by: Lee, Joongwon, et al.
Published: (2024)
Atom-level Protein Representation Learning Improves Protein Structure Prediction
by: Kim, Taewon, et al.
Published: (2026)
by: Kim, Taewon, et al.
Published: (2026)
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies
by: Seokhyun Moon, et al.
Published: (2024)
by: Seokhyun Moon, et al.
Published: (2024)
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling
by: Seo, Seonghwan, et al.
Published: (2023)
by: Seo, Seonghwan, et al.
Published: (2023)
Generative Flows on Synthetic Pathway for Drug Design
by: Seo, Seonghwan, et al.
Published: (2024)
by: Seo, Seonghwan, et al.
Published: (2024)
Decoding Polyphenol-Protein Interactions with Deep Learning: From Molecular Mechanisms to Food Applications
by: Liu, Qiang, et al.
Published: (2025)
by: Liu, Qiang, et al.
Published: (2025)
Synthetic Protein-Ligand Complex Generation for Deep Molecular Docking
by: Khiari, Sofiene, et al.
Published: (2025)
by: Khiari, Sofiene, et al.
Published: (2025)
DeepSilencer: A Novel Deep Learning Model for Predicting siRNA Knockdown Efficiency
by: Liao, Wangdan, et al.
Published: (2025)
by: Liao, Wangdan, et al.
Published: (2025)
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction
by: Lu, Xiaohua, et al.
Published: (2023)
by: Lu, Xiaohua, et al.
Published: (2023)
Deep Learning of Proteins with Local and Global Regions of Disorder
by: Zhang, Oufan, et al.
Published: (2025)
by: Zhang, Oufan, et al.
Published: (2025)
Advances of Deep Learning in Protein Science: A Comprehensive Survey
by: Hu, Bozhen, et al.
Published: (2024)
by: Hu, Bozhen, et al.
Published: (2024)
Materials Discovery with Extreme Properties via Reinforcement Learning-Guided Combinatorial Chemistry
by: Kim, Hyunseung, et al.
Published: (2023)
by: Kim, Hyunseung, et al.
Published: (2023)
Accelerating Protein Molecular Dynamics Simulation with DeepJump
by: Costa, Allan dos Santos, et al.
Published: (2025)
by: Costa, Allan dos Santos, et al.
Published: (2025)
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation
by: Park, Jinyeong, et al.
Published: (2024)
by: Park, Jinyeong, et al.
Published: (2024)
Flexible MOF Generation with Torsion-Aware Flow Matching
by: Kim, Nayoung, et al.
Published: (2025)
by: Kim, Nayoung, et al.
Published: (2025)
Fine-tuning DeepSeek-OCR-2 for Molecular Structure Recognition
by: Tang, Haocheng, et al.
Published: (2026)
by: Tang, Haocheng, et al.
Published: (2026)
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization
by: Kim, Hyeonah, et al.
Published: (2024)
by: Kim, Hyeonah, et al.
Published: (2024)
Learning Hierarchical Interaction for Accurate Molecular Property Prediction
by: Hong, Huiyang, et al.
Published: (2025)
by: Hong, Huiyang, et al.
Published: (2025)
QuickBind: A Light-Weight And Interpretable Molecular Docking Model
by: Treyde, Wojtek, et al.
Published: (2024)
by: Treyde, Wojtek, et al.
Published: (2024)
Improved Off-policy Reinforcement Learning in Biological Sequence Design
by: Kim, Hyeonah, et al.
Published: (2024)
by: Kim, Hyeonah, et al.
Published: (2024)
Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation
by: Kim, Jun Hyeong, et al.
Published: (2024)
by: Kim, Jun Hyeong, et al.
Published: (2024)
Leveraging Deep Generative Model For Computational Protein Design And Optimization
by: Lai, Boqiao
Published: (2024)
by: Lai, Boqiao
Published: (2024)
Deep Manifold Transformation for Protein Representation Learning
by: Hu, Bozhen, et al.
Published: (2024)
by: Hu, Bozhen, et al.
Published: (2024)
Deep Learning for Protein Complex Prediction and Design
by: Xie, Ziwei
Published: (2026)
by: Xie, Ziwei
Published: (2026)
p2smi: A Python Toolkit for Peptide FASTA-to-SMILES Conversion and Molecular Property Analysis
by: Feller, Aaron L., et al.
Published: (2025)
by: Feller, Aaron L., et al.
Published: (2025)
CPTCs Drive Somatic-Visceral Communication via the Wnt Axis in Somatic Mechanotherapy: A Single-Cell Deep Learning Study
by: Huang, Haixiang, et al.
Published: (2026)
by: Huang, Haixiang, et al.
Published: (2026)
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)
Protein Representation Learning by Capturing Protein Sequence-Structure-Function Relationship
by: Ko, Eunji, et al.
Published: (2024)
by: Ko, Eunji, et al.
Published: (2024)
Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning
by: Wang, Danqing, et al.
Published: (2024)
by: Wang, Danqing, et al.
Published: (2024)
SGNet: Folding Symmetrical Protein Complex with Deep Learning
by: Li, Zhaoqun, et al.
Published: (2024)
by: Li, Zhaoqun, et al.
Published: (2024)
DeepFRI Demystified: Interpretability vs. Accuracy in AI Protein Function Prediction
by: Krishna, Ananya, et al.
Published: (2025)
by: Krishna, Ananya, et al.
Published: (2025)
DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction
by: Lin, Haoyu, et al.
Published: (2024)
by: Lin, Haoyu, et al.
Published: (2024)
A Model-Centric Review of Deep Learning for Protein Design
by: Kyro, Gregory W., et al.
Published: (2025)
by: Kyro, Gregory W., et al.
Published: (2025)
AmpLyze: A Deep Learning Model for Predicting the Hemolytic Concentration
by: Qiu, Peng, et al.
Published: (2025)
by: Qiu, Peng, et al.
Published: (2025)
Visualizing Poloidal Orientation in DNA Minicircles
by: Lemos, Tony, et al.
Published: (2025)
by: Lemos, Tony, et al.
Published: (2025)
Deep learning assisted SERS detection of prolines and hydroxylated prolines using nitrilotriacetic acid functionalized gold nanopillars
by: Zhang, Yuan, et al.
Published: (2024)
by: Zhang, Yuan, et al.
Published: (2024)
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
by: Kim, Nayoung, et al.
Published: (2024)
by: Kim, Nayoung, et al.
Published: (2024)
Engineered Zwitterion-Infused Clay Composites with Antibacterial and Antifungal Efficacy
by: Ghimire, Suvash, et al.
Published: (2025)
by: Ghimire, Suvash, et al.
Published: (2025)
Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows
by: Jain, Ajay N., et al.
Published: (2024)
by: Jain, Ajay N., et al.
Published: (2024)
HelixVS: Deep Learning-Enhanced Structure-Based Platform for Screening and Design
by: Zhang, Shanzhuo, et al.
Published: (2025)
by: Zhang, Shanzhuo, et al.
Published: (2025)
Similar Items
-
BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug Design
by: Lee, Joongwon, et al.
Published: (2024) -
Atom-level Protein Representation Learning Improves Protein Structure Prediction
by: Kim, Taewon, et al.
Published: (2026) -
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies
by: Seokhyun Moon, et al.
Published: (2024) -
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling
by: Seo, Seonghwan, et al.
Published: (2023) -
Generative Flows on Synthetic Pathway for Drug Design
by: Seo, Seonghwan, et al.
Published: (2024)