Cover Image

Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Yang, Yuwei, Ouyang, Siqi, Hu, Xueyu, Zheng, Mingyue, Zhou, Hao, Li, Lei
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

MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
by: Qu, Yanru, et al.
Published: (2024)

Decomposed Direct Preference Optimization for Structure-Based Drug Design
by: Cheng, Xiwei, et al.
Published: (2024)

Binding-Adaptive Diffusion Models for Structure-Based Drug Design
by: Huang, Zhilin, et al.
Published: (2024)

Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule
by: Qiu, Keyue, et al.
Published: (2025)

DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
by: Guan, Jiaqi, et al.
Published: (2024)

Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design
by: He, Yi, et al.
Published: (2025)

Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
by: Zhou, Xiangxin, et al.
Published: (2025)

Pre-training of Molecular GNNs via Conditional Boltzmann Generator
by: Koge, Daiki, et al.
Published: (2023)

DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization
by: Zhou, Xiangxin, et al.
Published: (2024)

Geometric-informed GFlowNets for Structure-Based Drug Design
by: Lee, Grayson, et al.
Published: (2024)

Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation
by: Guo, Jeff, et al.
Published: (2024)

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
by: Peng, Xingang, et al.
Published: (2022)

Empirical Evidence for the Fragment level Understanding on Drug Molecular Structure of LLMs
by: Hu, Xiuyuan, et al.
Published: (2024)

Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks
by: Song, Yuxuan, et al.
Published: (2024)

AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy
by: Ding, Yan, et al.
Published: (2023)

Structure-based Drug Design with Equivariant Diffusion Models
by: Schneuing, Arne, et al.
Published: (2022)

What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much?
by: Karczewski, Rafał, et al.
Published: (2024)

Generative Flows on Synthetic Pathway for Drug Design
by: Seo, Seonghwan, et al.
Published: (2024)

PharMolixFM: All-Atom Foundation Models for Molecular Modeling and Generation
by: Luo, Yizhen, et al.
Published: (2025)

A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery
by: Zhu, Yiheng, et al.
Published: (2025)

Learning Multi-view Molecular Representations with Structured and Unstructured Knowledge
by: Luo, Yizhen, et al.
Published: (2024)

Exploiting Pre-trained Models for Drug Target Affinity Prediction with Nearest Neighbors
by: Pei, Qizhi, et al.
Published: (2024)

Template-Guided 3D Molecular Pose Generation via Flow Matching and Differentiable Optimization
by: Bergues, Noémie, et al.
Published: (2025)

Systems-Structure-Based Drug Design
by: Zaballa, Vincent D., et al.
Published: (2024)

Rotational Sampling: A Plug-and-Play Encoder for Rotation-Invariant 3D Molecular GNNs
by: Jin, Dian
Published: (2025)

Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design
by: Guo, Jeff, et al.
Published: (2023)

Cross-Chirality Generalization by Axial Vectors for Hetero-Chiral Protein-Peptide Interaction Design
by: Yang, Ziyi, et al.
Published: (2026)

DrugCLIP: Contrastive Drug-Disease Interaction For Drug Repurposing
by: Lu, Yingzhou, et al.
Published: (2024)

Zero-Shot 3D Drug Design by Sketching and Generating
by: Long, Siyu, et al.
Published: (2022)

Generative Molecular Design with Steerable and Granular Synthesizability Control
by: Guo, Jeff, et al.
Published: (2025)

GeomCLIP: Contrastive Geometry-Text Pre-training for Molecules
by: Xiao, Teng, et al.
Published: (2024)

Quantum-inspired Reinforcement Learning for Synthesizable Drug Design
by: Wang, Dannong, et al.
Published: (2024)

Guided Multi-objective Generative AI to Enhance Structure-based Drug Design
by: Kadan, Amit, et al.
Published: (2024)

Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
by: Kong, Xiangzhe, et al.
Published: (2023)

Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design
by: Zhou, Xiangxin, et al.
Published: (2024)

RNAFlow: RNA Structure & Sequence Design via Inverse Folding-Based Flow Matching
by: Nori, Divya, et al.
Published: (2024)

DiffBP: Generative Diffusion of 3D Molecules for Target Protein Binding
by: Lin, Haitao, et al.
Published: (2022)

Multi-Objective Latent Space Optimization of Generative Molecular Design Models
by: Abeer, A N M Nafiz, et al.
Published: (2022)

Autonomous Drug Design with Multi-Armed Bandits
by: Svensson, Hampus Gummesson, et al.
Published: (2022)

UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design
by: Kong, Xiangzhe, et al.
Published: (2025)