PatWalters / active_learning_tutorialsLinks
In process work on active learning tutorials
☆11Updated last year
Alternatives and similar repositories for active_learning_tutorials
Users that are interested in active_learning_tutorials are comparing it to the libraries listed below
Sorting:
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 8 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆16Updated 2 months ago
- ☆12Updated 4 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆12Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- ☆18Updated 5 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Screening protocol with AUTODOCK-GPU☆11Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆21Updated 5 months ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Updated 9 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 2 weeks ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆26Updated 2 years ago
- ☆28Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 9 months ago
- ☆13Updated 3 years ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 3 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 8 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆18Updated 2 months ago
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year