Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design
Fuente:
arXiv
Saved in:
| Main Authors: | Alakhdar, Amira, Poczos, Barnabas, Washburn, Newell |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Diffusion Models in $\textit{De Novo}$ Drug Design
by: Alakhdar, Amira, et al.
Published: (2024)
by: Alakhdar, Amira, et al.
Published: (2024)
Chemistry-Inspired Diffusion with Non-Differentiable Guidance
by: Shen, Yuchen, et al.
Published: (2024)
by: Shen, Yuchen, et al.
Published: (2024)
Greener GRASS: Enhancing GNNs with Encoding, Rewiring, and Attention
by: Liao, Tongzhou, et al.
Published: (2024)
by: Liao, Tongzhou, et al.
Published: (2024)
GraphBPE: Molecular Graphs Meet Byte-Pair Encoding
by: Shen, Yuchen, et al.
Published: (2024)
by: Shen, Yuchen, et al.
Published: (2024)
SynthFormer: Equivariant Pharmacophore-based Generation of Synthesizable Molecules for Ligand-Based Drug Design
by: Jocys, Zygimantas, et al.
Published: (2024)
by: Jocys, Zygimantas, et al.
Published: (2024)
Breaking the Bottlenecks: Scalable Diffusion Models for 3D Molecular Generation
by: Das, Adrita, et al.
Published: (2026)
by: Das, Adrita, et al.
Published: (2026)
Recovering Time-Varying Networks From Single-Cell Data
by: Hasanaj, Euxhen, et al.
Published: (2024)
by: Hasanaj, Euxhen, et al.
Published: (2024)
Generalization Guarantees on Data-Driven Tuning of Gradient Descent with Langevin Updates
by: Goyal, Saumya, et al.
Published: (2026)
by: Goyal, Saumya, et al.
Published: (2026)
Learning from B Cell Evolution: Adaptive Multi-Expert Diffusion for Antibody Design via Online Optimization
by: Feng, Hanqi, et al.
Published: (2025)
by: Feng, Hanqi, et al.
Published: (2025)
Multi-domain Distribution Learning for De Novo Drug Design
by: Schneuing, Arne, et al.
Published: (2025)
by: Schneuing, Arne, et al.
Published: (2025)
MagicDock: Toward Docking-oriented De Novo Ligand Design via Gradient Inversion
by: Chen, Zekai, et al.
Published: (2025)
by: Chen, Zekai, et al.
Published: (2025)
Reconstructing Galaxy Cluster Mass Maps using Score-based Generative Modeling
by: Hsu, Alan, et al.
Published: (2024)
by: Hsu, Alan, et al.
Published: (2024)
Contrastive Geometric Learning Unlocks Unified Structure- and Ligand-Based Drug Design
by: Schneckenreiter, Lisa, et al.
Published: (2026)
by: Schneckenreiter, Lisa, et al.
Published: (2026)
Diffusion Decoding for Peptide De Novo Sequencing
by: Tai, Chi-en Amy, et al.
Published: (2025)
by: Tai, Chi-en Amy, et al.
Published: (2025)
Age‐Related ECM Stiffness Mediates TRAIL Activation in Muscle Stem Cell Differentiation
by: Amira A. Alakhdar, et al.
Published: (2024)
by: Amira A. Alakhdar, 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)
Transcriptome-Conditioned Personalized De Novo Drug Generation for AML Using Metaheuristic Assembly and Target-Driven Filtering
by: Elafifi, Abdullah G., et al.
Published: (2025)
by: Elafifi, Abdullah G., et al.
Published: (2025)
Controllable Text Generation in the Instruction-Tuning Era
by: Ashok, Dhananjay, et al.
Published: (2024)
by: Ashok, Dhananjay, et al.
Published: (2024)
ActivityDiff: A diffusion model with Positive and Negative Activity Guidance for De Novo Drug Design
by: Zhou, Renyi, et al.
Published: (2025)
by: Zhou, Renyi, et al.
Published: (2025)
AdaNovo: Adaptive \emph{De Novo} Peptide Sequencing with Conditional Mutual Information
by: Xia, Jun, et al.
Published: (2024)
by: Xia, Jun, 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)
Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
by: Ünlü, Atabey, et al.
Published: (2023)
by: Ünlü, Atabey, et al.
Published: (2023)
Uncertainty-Aware Multi-Objective Reinforcement Learning-Guided Diffusion Models for 3D De Novo Molecular Design
by: Chen, Lianghong, et al.
Published: (2025)
by: Chen, Lianghong, et al.
Published: (2025)
SculptDrug : A Spatial Condition-Aware Bayesian Flow Model for Structure-based Drug Design
by: Zhong, Qingsong, et al.
Published: (2025)
by: Zhong, Qingsong, et al.
Published: (2025)
Structure-based Drug Design with Equivariant Diffusion Models
by: Schneuing, Arne, et al.
Published: (2022)
by: Schneuing, Arne, et al.
Published: (2022)
AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design
by: Li, Xinze, et al.
Published: (2024)
by: Li, Xinze, et al.
Published: (2024)
Conditional Diffusion Models Based Conditional Independence Testing
by: Yang, Yanfeng, et al.
Published: (2024)
by: Yang, Yanfeng, et al.
Published: (2024)
Pharmacophore-based design by learning on voxel grids
by: Mahmood, Omar, et al.
Published: (2025)
by: Mahmood, Omar, et al.
Published: (2025)
Regressor-guided Diffusion Model for De Novo Peptide Sequencing with Explicit Mass Control
by: Chen, Shaorong, et al.
Published: (2026)
by: Chen, Shaorong, et al.
Published: (2026)
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling
by: Seo, Seonghwan, et al.
Published: (2023)
by: Seo, Seonghwan, et al.
Published: (2023)
Agentic End-to-End De Novo Protein Design for Tailored Dynamics Using a Language Diffusion Model
by: Ni, Bo, et al.
Published: (2025)
by: Ni, Bo, et al.
Published: (2025)
Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization
by: Boyar, Onur, et al.
Published: (2024)
by: Boyar, Onur, et al.
Published: (2024)
UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design
by: Kong, Xiangzhe, et al.
Published: (2025)
by: Kong, Xiangzhe, et al.
Published: (2025)
Molecular De Novo Design through Transformer-based Reinforcement Learning
by: Xu, Pengcheng, et al.
Published: (2023)
by: Xu, Pengcheng, et al.
Published: (2023)
Pharmacophore-guided de novo drug design with diffusion bridge
by: Wang, Conghao, et al.
Published: (2024)
by: Wang, Conghao, et al.
Published: (2024)
FuseDiff: Symmetry-Preserving Joint Diffusion for Dual-Target Structure-Based Drug Design
by: Wu, Jianliang, et al.
Published: (2026)
by: Wu, Jianliang, et al.
Published: (2026)
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)
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design
by: Yan, Zimo, et al.
Published: (2025)
by: Yan, Zimo, et al.
Published: (2025)
A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design
by: Gharbi, Yossra, et al.
Published: (2024)
by: Gharbi, Yossra, et al.
Published: (2024)
Reading the Cell, Designing the Cure: Perturbation-Conditioned Molecular Diffusion for Function-Oriented Drug Design
by: Xu, Ziyu, et al.
Published: (2026)
by: Xu, Ziyu, et al.
Published: (2026)
Similar Items
-
Diffusion Models in $\textit{De Novo}$ Drug Design
by: Alakhdar, Amira, et al.
Published: (2024) -
Chemistry-Inspired Diffusion with Non-Differentiable Guidance
by: Shen, Yuchen, et al.
Published: (2024) -
Greener GRASS: Enhancing GNNs with Encoding, Rewiring, and Attention
by: Liao, Tongzhou, et al.
Published: (2024) -
GraphBPE: Molecular Graphs Meet Byte-Pair Encoding
by: Shen, Yuchen, et al.
Published: (2024) -
SynthFormer: Equivariant Pharmacophore-based Generation of Synthesizable Molecules for Ligand-Based Drug Design
by: Jocys, Zygimantas, et al.
Published: (2024)