jairesdesousa / guidemol
GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
☆10Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for guidemol
- ☆14Updated 2 years ago
- ☆9Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ☆19Updated 3 weeks ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆31Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆33Updated 8 months ago
- Automate MD associated calculations☆29Updated 3 weeks ago
- tools for building qsar models☆14Updated 5 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆19Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 7 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated 3 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆22Updated 7 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- ☆27Updated 3 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆16Updated last year
- ☆20Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated last year
- ChEMBL Similarity Search☆17Updated 3 years ago
- ☆29Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆18Updated 8 months ago
- Python API for Pharmer☆11Updated 5 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆27Updated last month
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆12Updated last week
- Multiscale Simulation Tool for Backmapping☆16Updated this week