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
Alternatives and similar repositories for EquiBind
Users that are interested in EquiBind are comparing it to the libraries listed below
Sorting:
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,440May 2, 2025Updated 10 months ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆255Sep 22, 2023Updated 2 years ago
- Open source code for TankBind. Galixir Tenchnologies☆173Nov 1, 2023Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆369Apr 17, 2024Updated last year
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆324Oct 6, 2025Updated 4 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆865Feb 26, 2026Updated last week
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆286Dec 23, 2025Updated 2 months ago
- A Euclidean diffusion model for structure-based drug design.☆486Jun 25, 2025Updated 8 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆281Feb 10, 2024Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆139Jul 16, 2025Updated 7 months ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆732Jun 19, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- 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…☆186Feb 7, 2022Updated 4 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆393Feb 26, 2026Updated last week
- Protein-ligand structure prediction☆238Jul 31, 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
- Plausibility checks for generated molecule poses.☆358Feb 9, 2026Updated 3 weeks ago
- Official Repository for the Uni-Mol Series Methods☆1,060May 29, 2025Updated 9 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆173Oct 8, 2023Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,133Jun 10, 2024Updated last year
- Protein Graph Library☆1,161Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆686Jan 7, 2026Updated last month
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆318Nov 15, 2025Updated 3 months ago
- PDBFixer fixes problems in PDB files☆626Oct 30, 2025Updated 4 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆234Mar 10, 2023Updated 2 years ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆229Dec 29, 2023Updated 2 years ago
- Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2☆3,281Dec 16, 2025Updated 2 months ago
- A powerful and flexible machine learning platform for drug discovery☆1,567Aug 12, 2024Updated last year
- Molecular Processing Made Easy.☆529Jun 10, 2024Updated last year
- ☆134Aug 8, 2024Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 4 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
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- Generative Models for Graph-Based Protein Design☆284Dec 24, 2020Updated 5 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆204Feb 24, 2026Updated last week