Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
☆1,572May 2, 2025Updated last year
Alternatives and similar repositories for DiffDock
Users that are interested in DiffDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆549Feb 19, 2025Updated last year
- A deep learning framework for molecular docking☆974Jun 29, 2026Updated 2 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆397Apr 17, 2024Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆530Jun 25, 2025Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆308Dec 23, 2025Updated 8 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆243Dec 29, 2023Updated 2 years ago
- ☆822May 18, 2026Updated 4 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆288Feb 10, 2024Updated 2 years ago
- Plausibility checks for generated molecule poses.☆403Updated this week
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆336Oct 6, 2025Updated 11 months ago
- Code for running RFdiffusion☆3,050Jul 15, 2026Updated 2 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆410Nov 16, 2023Updated 2 years ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆545Mar 22, 2026Updated 5 months ago
- Code for the ProteinMPNN paper☆1,854Aug 14, 2024Updated 2 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.
- Implementation for SE(3) diffusion model with application to protein backbone generation☆424Jul 3, 2023Updated 3 years ago
- AutoDock Vina☆1,069Aug 11, 2026Updated last month
- Protein-ligand structure prediction☆241Jul 31, 2025Updated last year
- Official repository for the Boltz biomolecular interaction models☆4,211May 29, 2026Updated 3 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆310Jul 20, 2026Updated last month
- Making Protein Design accessible to all via Google Colab!☆939Aug 28, 2026Updated 3 weeks ago
- Open source code for TankBind. Galixir Tenchnologies☆187Nov 1, 2023Updated 2 years ago
- Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2☆3,431Dec 16, 2025Updated 9 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆461Sep 11, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Diffusion models of protein structure; trigonometry and attention are all you need!☆568Sep 9, 2026Updated last week
- Evolutionary Scale Modeling (esm): Pretrained language models for proteins☆4,170Feb 7, 2024Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆540Aug 1, 2026Updated last month
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆255Sep 29, 2025Updated 11 months ago
- Making Protein folding accessible to all!☆2,926Updated this week
- A generative model for programmable protein design☆833Apr 11, 2024Updated 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
- Chai-1, SOTA model for biomolecular structure prediction☆1,998Jun 30, 2026Updated 2 months ago
- Public RFDiffusionAA repo☆488Jul 9, 2024Updated 2 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.
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆715Jul 3, 2026Updated 2 months ago
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆2,057Aug 1, 2026Updated last month
- List of papers about Proteins Design using Deep Learning☆1,976Aug 15, 2026Updated last month
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆260Sep 22, 2023Updated 2 years ago
- Interface for AutoDock, molecule parameterization☆385Sep 8, 2026Updated last week
- Official Repository for the Uni-Mol Series Methods☆1,160May 29, 2025Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago