CrossDocked-2020

The 'CrossDocked2020' dataset/benchmark contains protein-ligand docking data used to evaluate the performance of models in structure-based drug design, particularly in predicting binding affinities and generating chemically valid molecules.

Papers using CrossDocked-2020 (19)

Generative Flows on Synthetic Pathway for Drug Design2024 · 3 citesPrior-Guided Flow Matching for Target-Aware Molecule Design with Learnable Atom Number2025 · 2 citesEmpower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks2024 · 2 citesBoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation2025 · 1 citesEmpowering LLMs for Structure-Based Drug Design via Exploration-Augmented Latent Inference2026SiDGen: Structure-informed Diffusion for Generative modeling of Ligands for Proteins2025MolChord: Structure-Sequence Alignment for Protein-Guided Drug Design2025TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design2025Bridging the Gap between Learning and Inference for Diffusion-Based Molecule Generation2024Decomposed Direct Preference Optimization for Structure-Based Drug Design2024DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design2024 · 26 citesBinding-Adaptive Diffusion Models for Structure-Based Drug Design2024 · 9 citesAUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design2024 · 3 citesAligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization2024 · 3 citesStabilizing Policy Gradients for Stochastic Differential Equations via Consistency with Perturbation Process2024 · 1 citesPILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling2024Geometric-informed GFlowNets for Structure-Based Drug Design2024Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design2024Rectified Flow For Structure Based Drug Design2024