issararab / CToxPred
Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
☆19Updated 6 months ago
Alternatives and similar repositories for CToxPred:
Users that are interested in CToxPred are comparing it to the libraries listed below
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 11 months ago
- ☆13Updated 3 years ago
- ☆19Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆28Updated 10 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆18Updated 3 months ago
- ☆26Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated 3 weeks ago
- ☆13Updated 6 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 3 weeks ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- ☆33Updated last year
- In process work on active learning tutorials☆11Updated last year
- ☆11Updated 9 months ago
- ☆17Updated 3 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆18Updated 2 years ago
- Screening protocol with AUTODOCK-GPU☆11Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago
- ☆24Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆16Updated 9 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago