Poster "structure-based drug design" Papers
13 papers found
Conference
CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
Haitao Lin, Guojiang Zhao, Odin Zhang et al.
ICLR 2025arXiv:2406.10840
17
citations
CIDD: Collaborative Intelligence for Structure-Based Drug Design Empowered by LLMs
Bowen Gao, Yanwen Huang, Yiqiao Liu et al.
NEURIPS 2025
FIGRDock: Fast Interaction-Guided Regression for Flexible Docking
Shikun Feng, Bicheng Lin, Yuanhuan Mo et al.
NEURIPS 2025
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
Cong Fu, Xiner Li, Blake Olson et al.
ICLR 2025arXiv:2408.09730
11
citations
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
Xiangxin Zhou, Yi Xiao, Haowei Lin et al.
ICLR 2025arXiv:2503.03989
2
citations
Multi-domain Distribution Learning for De Novo Drug Design
Arne Schneuing, Ilia Igashov, Adrian Dobbelstein et al.
ICLR 2025arXiv:2508.17815
11
citations
Prior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number
Jingyuan Zhou, Hao Qian, Shikui Tu et al.
NEURIPS 2025arXiv:2509.01486
1
citations
Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs
Bowen Gao, Haichuan Tan, Yanwen Huang et al.
ICLR 2025
Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
Zhilin Huang, Ling Yang, Xiangxin Zhou et al.
ICML 2024
MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
Yanru Qu, Keyue Qiu, Yuxuan Song et al.
ICML 2024arXiv:2404.12141
52
citations
Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion
Bowen Gao, Minsi Ren, Yuyan Ni et al.
ICML 2024arXiv:2403.12987
9
citations
Stabilizing Policy Gradients for Stochastic Differential Equations via Consistency with Perturbation Process
Xiangxin Zhou, Liang Wang, Yichi Zhou
ICML 2024arXiv:2403.04154
8
citations
Structure-based drug design by denoising voxel grids
Pedro O. Pinheiro, Arian Jamasb, Omar Mahmood et al.
ICML 2024arXiv:2405.03961
23
citations