Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
☆186Feb 7, 2022Updated 4 years ago
Alternatives and similar repositories for DeepDock
Users that are interested in DeepDock are comparing it to the libraries listed below
Sorting:
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Jun 21, 2023Updated 2 years ago
- Open source code for TankBind. Galixir Tenchnologies☆173Nov 1, 2023Updated 2 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- ☆82Jan 8, 2024Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆536Feb 19, 2025Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,440May 2, 2025Updated 9 months ago
- ☆16Jan 5, 2021Updated 5 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Sep 29, 2025Updated 5 months ago
- ☆113Apr 17, 2023Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- PIGNet source code☆55Feb 13, 2022Updated 4 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆648Oct 30, 2025Updated 4 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆384Nov 16, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆283Dec 23, 2025Updated 2 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆393Updated this week
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 4 months ago
- Official repository for the Deep Docking protocol☆125Nov 30, 2023Updated 2 years ago
- ☆63Oct 25, 2022Updated 3 years ago
- A deep learning framework for molecular docking☆860Dec 23, 2025Updated 2 months ago
- ☆34Feb 28, 2022Updated 4 years ago
- AutoDock Vina☆924Updated this week
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Speed virtual screening by 50X☆98Mar 24, 2023Updated 2 years ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆731Jun 19, 2024Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 4 months ago
- Plausibility checks for generated molecule poses.☆355Feb 9, 2026Updated 2 weeks ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- ☆241May 22, 2023Updated 2 years ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆324Oct 6, 2025Updated 4 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆276Oct 30, 2023Updated 2 years ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 4 years ago
- ☆57Mar 14, 2024Updated last year
- Diffusion model based protein-ligand flexible docking method☆116Oct 30, 2024Updated last year
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆41Oct 20, 2022Updated 3 years ago
- ☆14Jan 11, 2022Updated 4 years ago