conftrace_

structure-based drug design

9 papers

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Also known as

SBDD

Co-occurring keywords

molecular generation (78) protein-ligand binding (11) diffusion model (3751) binding affinity (11) molecule generation (58) 3d molecule generation (8) protein pocket (5) graph neural network (3962) drug design (28) dual-target drug (1)

Papers

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
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design NIPS 2024
Binding-Adaptive Diffusion Models for Structure-Based Drug Design AAAI 2024
FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling NIPS 2024
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization NIPS 2024
Learning Subpocket Prototypes for Generalizable Structure-based Drug Design ICML 2023
Reinforced Genetic Algorithm for Structure-based Drug Design NIPS 2022
A 3D Generative Model for Structure-Based Drug Design NIPS 2021