giaguaro / PROTACable
PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
☆28Updated 10 months ago
Alternatives and similar repositories for PROTACable:
Users that are interested in PROTACable are comparing it to the libraries listed below
- ☆12Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated 2 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 6 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated 3 weeks ago
- ☆18Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆22Updated 4 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated 3 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆35Updated last week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆29Updated 3 weeks ago
- ☆16Updated 9 months ago
- ☆10Updated 5 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- few-shot compound activity regression☆13Updated 7 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- Pocket dynamics analysis tool☆12Updated last week
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Fully automated high-throughput MD pipeline☆58Updated 2 weeks ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 6 months ago
- ML-guided visual inspection for molecular docking☆15Updated 2 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations