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.☆33Updated 4 years ago
- Open-source online virtual screening tools for large databases☆34Updated 2 weeks ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ☆28Updated 2 years ago
- Code used in paper for G-loop mining.☆18Updated 9 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆55Updated 2 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- ☆28Updated 2 years ago
- Fully automated high-throughput MD pipeline☆85Updated 3 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- ☆30Updated last year
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆19Updated 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- ☆21Updated 2 years ago
- ☆41Updated 8 months ago
- Screening protocol with AUTODOCK-GPU☆14Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- Scripts to do docking, single virtual screening, and etc.☆21Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated this week
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- ☆35Updated last year
- ☆98Updated 9 months ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago