martin-sicho / genuiLinks
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
☆33Updated 3 months ago
Alternatives and similar repositories for genui
Users that are interested in genui are comparing it to the libraries listed below
Sorting:
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆19Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆28Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆46Updated 4 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆34Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Machine learning accelerated docking screens☆54Updated 5 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 3 months ago
- ☆23Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Molecular docking with Alchemical Interaction Grids☆29Updated last month
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- ☆45Updated 4 years ago
- Code Space of SynLlama☆19Updated 2 weeks ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆31Updated 2 years ago
- Fully automated high-throughput MD pipeline☆61Updated last week
- ☆20Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Open-source online virtual screening tools for large databases☆23Updated 11 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated 3 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Experiments for the method comparison paper.☆29Updated 6 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year