Pose checks for 3D Structure-based Drug Design methods
☆100Nov 3, 2024Updated last year
Alternatives and similar repositories for posecheck
Users that are interested in posecheck are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Plausibility checks for generated molecule poses.☆397Mar 7, 2026Updated 5 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated 2 years ago
- ☆39Jun 30, 2024Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆408Nov 16, 2023Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆530Aug 1, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆33Dec 8, 2023Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 5 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆450Jul 5, 2026Updated last month
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆302Dec 23, 2025Updated 7 months ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆277Apr 27, 2025Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆305Updated this week
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,562May 2, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Feb 29, 2024Updated 2 years ago
- ☆158Jul 31, 2025Updated last year
- ☆24Jun 23, 2021Updated 5 years ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated 5 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆547Feb 19, 2025Updated last year
- A Euclidean diffusion model for structure-based drug design.☆524Jun 25, 2025Updated last year
- ☆144Aug 8, 2024Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆144Jul 16, 2025Updated last year
- A thin wrapper around ProteinMPNN for convenient sampling without having to write out or consume files☆12Apr 29, 2024Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆135Jan 31, 2025Updated last year
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆92Sep 25, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Cython implementation of PDB -> DataFrame parsing☆34May 23, 2026Updated 2 months ago
- ☆86Jan 8, 2024Updated 2 years ago
- Python3 translation of AutoDockTools☆145May 31, 2024Updated 2 years ago
- Deep Learning tools For Biology☆10Apr 18, 2022Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- ☆16Jan 5, 2021Updated 5 years ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆241Updated this week