idrugLab / FP-GNN_CYP
☆15Updated 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:
- ☆33Updated last month
- ☆20Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 3 years ago
- ☆13Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 7 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- ☆26Updated 2 years ago
- ☆26Updated 2 years ago
- ☆24Updated 4 months ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆28Updated last month
- source code for deppHop☆36Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Python package to facilitate the use of popular docking software☆16Updated last year
- Examples of MolScore implementations☆9Updated 11 months ago
- Python API for Pharmer☆12Updated 5 years ago
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 8 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated 11 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 3 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- ☆14Updated 2 years ago
- ☆37Updated 2 years ago
- ☆33Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago