christinadebruynkops / GLORYxLinks
Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.
☆15Updated 3 years ago
Alternatives and similar repositories for GLORYx
Users that are interested in GLORYx are comparing it to the libraries listed below
Sorting:
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆30Updated last year
- ☆27Updated 2 years ago
- ☆28Updated 2 years ago
- Open-source online virtual screening tools for large databases☆29Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆22Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 11 months ago
- ☆20Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆39Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆32Updated 3 years ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- ☆19Updated 3 years ago
- Screening protocol with AUTODOCK-GPU☆13Updated 2 years ago
- ☆51Updated 4 months ago
- Code used in paper for G-loop mining.☆18Updated 6 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆74Updated last year
- ☆26Updated 2 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- ☆16Updated 11 months ago