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protein-ligand complex

5 papers

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Co-occurring keywords · papers mentioning both

structure-based drug design (3) graph neural network (2) molecule generation (2) drug design (2) generative model (2) dual-target drug (1) physical law (1) protein dynamics (1) rigid body dynamics (1) unsupervised model (1)

Papers

Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows ICLR 2025 Multi-domain Distribution Learning for De Novo Drug Design ICLR 2025 Physics Aware Neural Networks for Unsupervised Binding Energy Prediction ICML 2025 What Ails Generative Structure-based Drug Design: Expressivity is Too Little or Too Much? AISTATS 2025 Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design NeurIPS 2024