Plausibility checks for generated molecule poses.
☆369Mar 7, 2026Updated last month
Alternatives and similar repositories for posebusters
Users that are interested in posebusters are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆293Dec 23, 2025Updated 3 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆328Oct 6, 2025Updated 6 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆219Mar 24, 2026Updated 2 weeks ago
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 8 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,479May 2, 2025Updated 11 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆280Mar 24, 2026Updated 2 weeks 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
- A Euclidean diffusion model for structure-based drug design.☆500Jun 25, 2025Updated 9 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆488Mar 30, 2026Updated last week
- Pose checks for 3D Structure-based Drug Design methods☆94Nov 3, 2024Updated last year
- ☆803May 27, 2025Updated 10 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Mar 31, 2026Updated last week
- PDBFixer fixes problems in PDB files☆637Mar 10, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Uni-Dock: a GPU-accelerated molecular docking program☆290Dec 15, 2025Updated 3 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 6 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆330Jan 10, 2024Updated 2 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆173Feb 6, 2026Updated 2 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆668Oct 30, 2025Updated 5 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆141Jul 16, 2025Updated 8 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆240Sep 29, 2025Updated 6 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆214Apr 15, 2025Updated 11 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆233Dec 29, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆230Jan 20, 2026Updated 2 months ago
- A deep learning framework for molecular docking☆886Feb 26, 2026Updated last month
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆372Apr 17, 2024Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆541Feb 19, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated 2 months ago
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 5 months ago
- ☆56May 9, 2025Updated 11 months ago
- ☆135Aug 8, 2024Updated last year
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 10 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Interface for AutoDock, molecule parameterization☆352Mar 31, 2026Updated last week
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆521Mar 22, 2026Updated 2 weeks ago
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last month
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆180Oct 6, 2025Updated 6 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆132Sep 3, 2025Updated 7 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago