Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.
☆51Nov 12, 2025Updated 4 months ago
Alternatives and similar repositories for LigUnity
Users that are interested in LigUnity are comparing it to the libraries listed below
Sorting:
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆38Oct 27, 2025Updated 4 months ago
- ☆42Nov 29, 2025Updated 3 months ago
- ☆14Oct 23, 2024Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆232Sep 29, 2025Updated 5 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- ☆82Jan 8, 2024Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Nov 5, 2025Updated 4 months ago
- ☆18Feb 2, 2026Updated last month
- ☆15Apr 14, 2023Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆23Jan 17, 2026Updated 2 months ago
- ☆14Mar 7, 2024Updated 2 years ago
- ☆44Jul 13, 2025Updated 8 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- ☆41Jun 3, 2025Updated 9 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Machine learning workflows for the OpenADMET project☆45Updated this week
- ESM-driven Pocket Cross Similarity☆15Aug 11, 2025Updated 7 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- ☆16Sep 15, 2025Updated 6 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 7 months ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Jan 13, 2023Updated 3 years ago
- ☆17Feb 5, 2024Updated 2 years ago
- ☆11Aug 13, 2025Updated 7 months ago
- ☆13Apr 14, 2022Updated 3 years ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆28Mar 20, 2025Updated last year
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Oct 28, 2024Updated last year
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last month
- ☆13Oct 9, 2024Updated last year
- Research repository for diffusion based structure based drug design☆27Mar 12, 2025Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆89Oct 6, 2025Updated 5 months ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆35Jan 7, 2026Updated 2 months ago
- ☆41Mar 26, 2025Updated 11 months ago
- ☆55Apr 7, 2024Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- ☆64Nov 7, 2025Updated 4 months ago
- PaiNN in jax☆11Jan 14, 2025Updated last year