PARODBE / comptox_analysisLinks
☆18Updated last year
Alternatives and similar repositories for comptox_analysis
Users that are interested in comptox_analysis are comparing it to the libraries listed below
Sorting:
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 2 months ago
- Fast Molecular Property Prediction with mordredcommunity☆57Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Code Space of SynLlama☆42Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- ☆35Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 11 months ago
- ☆29Updated 2 years ago
- Mordred port in cpp☆54Updated 11 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- Practical Cheminformatics Blog Posts☆67Updated 2 weeks ago
- Machine learning accelerated docking screens☆68Updated last year
- ☆38Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- ☆35Updated 6 months ago
- Contributed and additional nodes for maize☆20Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 2 months ago
- fastsolv python package, website, and paper code☆38Updated 5 months ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated last week
- An open library to work with pharmacophores.☆49Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated 3 weeks ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year