Plausibility checks for generated molecule poses.
☆358Feb 9, 2026Updated 3 weeks ago
Alternatives and similar repositories for posebusters
Users that are interested in posebusters are comparing it to the libraries listed below
Sorting:
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆286Dec 23, 2025Updated 2 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆208Jan 6, 2026Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆324Oct 6, 2025Updated 4 months ago
- Diffusion model based protein-ligand flexible docking method☆116Oct 30, 2024Updated last year
- Protein-ligand structure prediction☆238Jul 31, 2025Updated 7 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,440May 2, 2025Updated 10 months ago
- A Euclidean diffusion model for structure-based drug design.☆486Jun 25, 2025Updated 8 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
- Protein Ligand INteraction Dataset and Evaluation Resource☆273Feb 21, 2026Updated last week
- PDBFixer fixes problems in PDB files☆626Oct 30, 2025Updated 4 months ago
- ☆793May 27, 2025Updated 9 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- Pose checks for 3D Structure-based Drug Design methods☆94Nov 3, 2024Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆170Feb 6, 2026Updated 3 weeks ago
- Uni-Dock: a GPU-accelerated molecular docking program☆278Dec 15, 2025Updated 2 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆90Jan 29, 2026Updated last month
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Sep 29, 2025Updated 5 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆139Jul 16, 2025Updated 7 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆649Oct 30, 2025Updated 4 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆213Apr 15, 2025Updated 10 months ago
- A deep learning framework for molecular docking☆860Dec 23, 2025Updated 2 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆224Jan 20, 2026Updated last month
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆369Apr 17, 2024Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- ☆55May 9, 2025Updated 9 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated 3 weeks ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆537Feb 19, 2025Updated last year
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆229Dec 29, 2023Updated 2 years ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆178Oct 6, 2025Updated 4 months ago
- BitBIRCH clustering algorithm☆121Oct 21, 2025Updated 4 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆216Jul 29, 2024Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆516Oct 21, 2025Updated 4 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆132Jan 13, 2026Updated last month
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆126Sep 3, 2025Updated 5 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Feb 29, 2024Updated 2 years ago
- Interface for AutoDock, molecule parameterization☆340Updated this week