coleygroup / shepherd-scoreLinks
Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
☆30Updated last month
Alternatives and similar repositories for shepherd-score
Users that are interested in shepherd-score are comparing it to the libraries listed below
Sorting:
- ☆52Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated this week
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆25Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆44Updated 5 months ago
- ☆55Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Open-source online virtual screening tools for large databases☆34Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆60Updated 3 weeks ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 2 years ago
- ☆25Updated 9 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Implementation for SuperWater☆35Updated last month
- ☆54Updated 8 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 8 months ago
- Fragment-based Molecular Expansion☆25Updated last year
- ☆41Updated 8 months ago
- ML-guided visual inspection for molecular docking☆20Updated 6 months ago
- ☆54Updated 4 months ago
- ☆26Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆21Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- ☆37Updated 2 years ago
- ☆24Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ☆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