issararab / CToxPred
Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
☆19Updated 7 months ago
Alternatives and similar repositories for CToxPred:
Users that are interested in CToxPred are comparing it to the libraries listed below
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆14Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- ☆13Updated 6 months ago
- ☆20Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 3 years ago
- ☆26Updated 2 years ago
- ☆13Updated 3 years ago
- ☆37Updated 6 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- ☆33Updated last year
- ☆11Updated 10 months ago
- Python API for Pharmer☆12Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆15Updated 7 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆12Updated last year
- ☆18Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆16Updated 10 months ago
- ☆25Updated 10 months ago
- ☆18Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last month