biomed-AI / DiffDecLinks
☆38Updated last year
Alternatives and similar repositories for DiffDec
Users that are interested in DiffDec are comparing it to the libraries listed below
Sorting:
- ☆21Updated 2 years ago
- ☆52Updated 7 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆44Updated 5 months ago
- ☆24Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 8 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated last month
- ☆26Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Updated last year
- Fragment-based Molecular Expansion☆25Updated last year
- Energy minimization post-processing used in PoseBusters☆13Updated 8 months ago
- ☆41Updated 8 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆28Updated 2 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆31Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆25Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆60Updated 3 weeks ago
- ☆32Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆18Updated 11 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆25Updated 3 months ago
- ☆16Updated last year
- ☆31Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆31Updated last year
- ☆39Updated 2 years ago
- Contributed and additional nodes for maize☆18Updated last month