Cover Image

Pharmacophore-guided de novo drug design with diffusion bridge

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Wang, Conghao, Rajapakse, Jagath C.
Format:	Preprint
Published:	2024
Subjects:	Biomolecules Machine Learning
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Pharmacophore-based design by learning on voxel grids
by: Mahmood, Omar, et al.
Published: (2025)

De novo antibody design with SE(3) diffusion
by: Cutting, Daniel, et al.
Published: (2024)

Structural Interpretations of Protein Language Model Representations via Differentiable Graph Partitioning
by: Dutta, Siddhant, et al.
Published: (2026)

Reinforcement-guided generative protein language models enable de novo design of highly diverse AAV capsids
by: Ferraz, Lucas, et al.
Published: (2026)

PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling
by: Seo, Seonghwan, et al.
Published: (2023)

Structure-based drug design by denoising voxel grids
by: Pinheiro, Pedro O., et al.
Published: (2024)

Token-Mol 1.0: Tokenized drug design with large language model
by: Wang, Jike, et al.
Published: (2024)

Mask prior-guided denoising diffusion improves inverse protein folding
by: Bai, Peizhen, et al.
Published: (2024)

ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
by: Adams, Keir, et al.
Published: (2024)

A framework for conditional diffusion modelling with applications in motif scaffolding for protein design
by: Didi, Kieran, et al.
Published: (2023)

Utilizing Reinforcement Learning for de novo Drug Design
by: Svensson, Hampus Gummesson, et al.
Published: (2023)

Diversity-Aware Reinforcement Learning for de novo Drug Design
by: Svensson, Hampus Gummesson, et al.
Published: (2024)

Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning
by: Wang, Danqing, et al.
Published: (2024)

A large dataset curation and benchmark for drug target interaction
by: Golts, Alex, et al.
Published: (2024)

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

PDCNet: a benchmark and general deep learning framework for activity prediction of peptide-drug conjugates
by: Liu, Yun, et al.
Published: (2025)

Learning Protein Structure-Function Relationships through Knowledge-guided Representation Decomposition
by: Wang, Mingqing, et al.
Published: (2026)

Sequence-based protein-protein interaction prediction and its applications in drug discovery
by: Charih, François, et al.
Published: (2025)

SAFE setup for generative molecular design
by: Mesbahi, Yassir El, et al.
Published: (2024)

Classifier-free graph diffusion for molecular property targeting
by: Ninniri, Matteo, et al.
Published: (2023)

BetterBodies: Reinforcement Learning guided Diffusion for Antibody Sequence Design
by: Vogt, Yannick, et al.
Published: (2024)

BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery
by: John, Peter St., et al.
Published: (2024)

Personalised Medicine: Establishing predictive machine learning models for drug responses in patient derived cell culture
by: Abdel-Rehim, Abbi, et al.
Published: (2024)

Unlocking hidden biomolecular conformational landscapes in diffusion models at inference time
by: Richman, Daniel D., et al.
Published: (2025)

Computational design of target-specific linear peptide binders with TransformerBeta
by: Zhao, Haowen, et al.
Published: (2024)

MotifBench: A standardized protein design benchmark for motif-scaffolding problems
by: Zheng, Zhuoqi, et al.
Published: (2025)

On diffusion posterior sampling via sequential Monte Carlo for zero-shot scaffolding of protein motifs
by: Young, James Matthew, et al.
Published: (2024)

Physics-informed generative model for drug-like molecule conformers
by: Williams, David C., et al.
Published: (2024)

Generative design and validation of therapeutic peptides for glioblastoma based on a potential target ATP5A
by: Qian, Hao, et al.
Published: (2025)

RNA-FrameFlow: Flow Matching for de novo 3D RNA Backbone Design
by: Anand, Rishabh, et al.
Published: (2024)

Customized Subgraph Selection and Encoding for Drug-drug Interaction Prediction
by: Du, Haotong, et al.
Published: (2024)

PDFBench: A Benchmark for De novo Protein Design from Function
by: Kuang, Jiahao, et al.
Published: (2025)

Heterogeneous networks in drug-target interaction prediction
by: Molaee, Mohammad, et al.
Published: (2025)

ACEGEN: Reinforcement learning of generative chemical agents for drug discovery
by: Bou, Albert, et al.
Published: (2024)

Co-folding model guided by structural proteomics
by: Shtrikman, Alon, et al.
Published: (2026)

TAGMol: Target-Aware Gradient-guided Molecule Generation
by: Dorna, Vineeth, et al.
Published: (2024)

Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug Design
by: Chadi, Mohamed-Amine, et al.
Published: (2023)

A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation
by: Tang, Xiangru, et al.
Published: (2024)

Scalable Normalizing Flows Enable Boltzmann Generators for Macromolecules
by: Kim, Joseph C., et al.
Published: (2024)

AI-guided Antibiotic Discovery Pipeline from Target Selection to Compound Identification
by: Schuh, Maximilian G., et al.
Published: (2025)