idrugLab / FP-GNN_CYPLinks
☆16Updated 3 years ago
Alternatives and similar repositories for FP-GNN_CYP
Users that are interested in FP-GNN_CYP are comparing it to the libraries listed below
Sorting:
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 11 months ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- ☆26Updated 2 years ago
- ☆20Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- ☆37Updated 5 months ago
- ☆19Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆20Updated last year
- ☆28Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- ☆19Updated 10 months ago
- ☆28Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Accurate ADMET Prediction with XGBoost☆38Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- ☆11Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- ☆20Updated 7 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆50Updated 3 months ago
- ☆16Updated 10 months ago