Brian-hongyan / DeepCoSILinks
DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
☆14Updated 2 years ago
Alternatives and similar repositories for DeepCoSI
Users that are interested in DeepCoSI are comparing it to the libraries listed below
Sorting:
- ML-guided visual inspection for molecular docking☆21Updated 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…☆17Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- ☆11Updated 4 years ago
- ☆12Updated last year
- Contributed and additional nodes for maize☆20Updated 2 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆18Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 weeks ago
- 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.☆26Updated 2 years ago
- ☆53Updated 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 2 years ago
- ☆28Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆20Updated 3 months ago
- ☆22Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆12Updated 2 years ago
- ☆16Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- ☆18Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- ☆22Updated 2 years ago
- ☆22Updated last year
- ☆26Updated last year
- ☆21Updated last year
- ☆11Updated 3 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 2 weeks ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago