Novartis / JAEGERLinks
JAEGER is a deep generative approach for small-molecule design
☆29Updated 3 years ago
Alternatives and similar repositories for JAEGER
Users that are interested in JAEGER are comparing it to the libraries listed below
Sorting:
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 4 years ago
- ☆52Updated 2 years ago
- ☆28Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- ☆21Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆33Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆27Updated 8 months ago
- ☆30Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- ☆40Updated 6 months ago
- Open-source online virtual screening tools for large databases☆30Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆37Updated 2 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆50Updated 3 weeks ago
- ☆38Updated 4 years ago
- ☆48Updated 6 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- The code for the QuickVina homepage.☆35Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- ☆26Updated 2 years ago
- DeltaVina scoring function☆42Updated 8 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated 10 months ago
- Fragment-based Molecular Expansion☆22Updated last year
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- ☆13Updated last year