Poster "structure-based drug design" Papers
9 papers found
Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models
Cong Fu, Xiner Li, Blake Olson et al.
ICLR 2025posterarXiv:2408.09730
10
citations
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
Xiangxin Zhou, Yi Xiao, Haowei Lin et al.
ICLR 2025posterarXiv:2503.03989
1
citations
Multi-domain Distribution Learning for De Novo Drug Design
Arne Schneuing, Ilia Igashov, Adrian Dobbelstein et al.
ICLR 2025posterarXiv: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 2025posterarXiv:2509.01486
Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
Zhilin Huang, Ling Yang, Xiangxin Zhou et al.
ICML 2024poster
MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space
Yanru Qu, Keyue Qiu, Yuxuan Song et al.
ICML 2024poster
Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion
Bowen Gao, Minsi Ren, Yuyan Ni et al.
ICML 2024poster
Stabilizing Policy Gradients for Stochastic Differential Equations via Consistency with Perturbation Process
Xiangxin Zhou, Liang Wang, Yichi Zhou
ICML 2024poster
Structure-based drug design by denoising voxel grids
Pedro O. Pinheiro, Arian Jamasb, Omar Mahmood et al.
ICML 2024poster