EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
☆545Feb 19, 2025Updated last year
Alternatives and similar repositories for EquiBind
Users that are interested in EquiBind are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,524May 2, 2025Updated last year
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆257Sep 22, 2023Updated 2 years ago
- Open source code for TankBind. Galixir Tenchnologies☆183Nov 1, 2023Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆389Apr 17, 2024Updated 2 years ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆330Oct 6, 2025Updated 8 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.
- A deep learning framework for molecular docking☆932Feb 26, 2026Updated 3 months ago
- A Euclidean diffusion model for structure-based drug design.☆508Jun 25, 2025Updated 11 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 5 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆403Nov 16, 2023Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆142Jul 16, 2025Updated 10 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆284Feb 10, 2024Updated 2 years ago
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 10 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆191Feb 7, 2022Updated 4 years ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆759Jun 19, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆503May 19, 2026Updated 3 weeks ago
- Official Repository for the Uni-Mol Series Methods☆1,116May 29, 2025Updated last year
- ☆141Aug 8, 2024Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆433May 20, 2026Updated 3 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆688Oct 30, 2025Updated 7 months ago
- Protein Graph Library☆1,172May 25, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,161Jun 10, 2024Updated 2 years ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆236Dec 29, 2023Updated 2 years ago
- Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2☆3,375Dec 16, 2025Updated 5 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆324Nov 15, 2025Updated 6 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆172Oct 8, 2023Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- A powerful and flexible machine learning platform for drug discovery☆1,585Aug 12, 2024Updated last year
- PDBFixer fixes problems in PDB files☆655Mar 10, 2026Updated 3 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- ☆809May 18, 2026Updated 3 weeks ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 7 months ago
- Generative Models for Graph-Based Protein Design☆289Dec 24, 2020Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆207Jun 15, 2024Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆709Apr 21, 2026Updated last month
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year