structure-based drug design

Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models AAAI 2026 SculptDrug: A Spatial Condition-Aware Bayesian Flow Model for Structure-based Drug Design AAAI 2026 CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph ICLR 2025 Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models ICLR 2025 Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows ICLR 2025 Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs ICLR 2025 What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much? AISTATS 2025 Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization NeurIPS 2024 Binding-Adaptive Diffusion Models for Structure-Based Drug Design AAAI 2024 DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization ICLR 2024 FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling NeurIPS 2024 Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models ICLR 2024 Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design NeurIPS 2024 Stabilizing Policy Gradients for Stochastic Differential Equations via Consistency with Perturbation Process ICML 2024 Learning Subpocket Prototypes for Generalizable Structure-based Drug Design ICML 2023 Reinforced Genetic Algorithm for Structure-based Drug Design NeurIPS 2022 A 3D Generative Model for Structure-Based Drug Design NeurIPS 2021