Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)
☆208Jan 6, 2026Updated last month
Alternatives and similar repositories for PoseBench
Users that are interested in PoseBench are comparing it to the libraries listed below
Sorting:
- Plausibility checks for generated molecule poses.☆355Feb 9, 2026Updated 2 weeks ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆273Feb 21, 2026Updated last week
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆324Oct 6, 2025Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆283Dec 23, 2025Updated 2 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆138Jul 16, 2025Updated 7 months ago
- Protein-ligand structure prediction☆238Jul 31, 2025Updated 7 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆216Jul 29, 2024Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Feb 29, 2024Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated 2 weeks ago
- Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile☆72Aug 26, 2024Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Sep 29, 2025Updated 4 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,440May 2, 2025Updated 9 months ago
- Diffusion model based protein-ligand flexible docking method☆116Oct 30, 2024Updated last year
- An awesome & curated list of docking papers☆130Jan 2, 2026Updated last month
- Structure prediction of alternative protein conformations☆82Feb 24, 2025Updated last year
- PoseX: A Molecular Docking Benchmark☆66Jul 8, 2025Updated 7 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆170Feb 6, 2026Updated 3 weeks ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆126Sep 3, 2025Updated 5 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Mar 27, 2025Updated 11 months ago
- Diffusion-based all-atom protein generative model.☆232Aug 27, 2025Updated 6 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆61Jan 30, 2026Updated 3 weeks ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆227Nov 5, 2025Updated 3 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆105Jul 30, 2024Updated last year
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆1,652Feb 11, 2026Updated 2 weeks ago
- Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”☆47Nov 4, 2025Updated 3 months ago
- Saprot: Protein Language Model with Structural Alphabet (AA+3Di)☆566Nov 19, 2025Updated 3 months ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆515Oct 21, 2025Updated 4 months ago
- Chai-1, SOTA model for biomolecular structure prediction☆1,878Dec 3, 2025Updated 2 months ago
- Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and rel…☆235Jul 24, 2025Updated 7 months ago
- ProteusAI is a library for the machine learning driven engineering of proteins. The library enables workflows from protein structure pred…☆78Sep 11, 2025Updated 5 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆211Apr 15, 2025Updated 10 months ago
- Plugin for folding sequences directly in PyMOL☆115Aug 4, 2025Updated 6 months ago
- ☆793May 27, 2025Updated 9 months ago
- A Euclidean diffusion model for structure-based drug design.☆485Jun 25, 2025Updated 8 months ago
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆175Oct 7, 2025Updated 4 months ago
- Python tool for the discovery of similar 3D structural motifs across protein structures.☆34Nov 18, 2023Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months ago
- A comprehensive benchmark on the performances of multiple protein backbone generative models.☆65Feb 2, 2026Updated 3 weeks ago
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆113Jan 28, 2026Updated last month