NVIDIA-Digital-Bio / KERMTLinks
KERMT is a pretrained graph neural network model for molecular property prediction.
☆48Updated 2 months ago
Alternatives and similar repositories for KERMT
Users that are interested in KERMT are comparing it to the libraries listed below
Sorting:
- ☆41Updated 10 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week
- ☆54Updated 9 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 3 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 2 months ago
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆28Updated 10 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆143Updated this week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month
- Computational Chemistry Workflows☆56Updated 3 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated this week
- Code Space of SynLlama☆43Updated last month
- Fully automated high-throughput MD pipeline☆88Updated last week
- Open-source protein-based pharmacophore modeling software☆36Updated 11 months ago
- Open-source online virtual screening tools for large databases☆35Updated last month
- ☆22Updated 10 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- ☆61Updated 2 weeks ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆20Updated 3 months ago
- ☆22Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆29Updated 2 years ago