tiantz17 / CARALinks
Benchmarking compound activity prediction for real-world drug discovery applications
☆13Updated last year
Alternatives and similar repositories for CARA
Users that are interested in CARA are comparing it to the libraries listed below
Sorting:
- ☆20Updated 2 years ago
- ML-guided visual inspection for molecular docking☆16Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆36Updated 3 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- ☆16Updated 9 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆26Updated 3 months ago
- ☆24Updated 10 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…☆16Updated last year
- ☆35Updated last year
- ☆25Updated last year
- ☆48Updated 2 months ago
- ☆26Updated 2 years ago
- ☆12Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 9 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆12Updated 2 years ago
- ☆39Updated 3 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- ☆11Updated last year
- ☆27Updated 6 months ago
- ☆33Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆21Updated 5 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆26Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆18Updated 8 months ago