HySonLab / Ligand_GenerationLinks
Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
☆31Updated last year
Alternatives and similar repositories for Ligand_Generation
Users that are interested in Ligand_Generation are comparing it to the libraries listed below
Sorting:
- ☆24Updated last year
- ☆38Updated last year
- ☆51Updated 5 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 9 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last week
- Guiding diffusion models for antibody sequence and structure co-design with developability properties.☆33Updated 11 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 4 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated 2 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated 2 weeks ago
- Energy minimization post-processing used in PoseBusters☆12Updated 6 months ago
- ☆27Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆49Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- Code for the paper "Learning to engineer protein flexibility".☆22Updated last month
- ☆54Updated 3 months ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Updated last year
- A benchmark for 3D biomolecular structure prediction models☆66Updated 5 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- ☆25Updated 8 months ago
- Deep generative modeling of protein structural ensembles☆28Updated last month
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- few-shot compound activity regression☆13Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆31Updated last year
- A Light-Weight And Interpretable Molecular Docking Model☆24Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 11 months ago
- ☆30Updated 4 months ago
- ☆26Updated 2 years ago