Molecular docking with Alchemical Interaction Grids
☆32Nov 6, 2025Updated 10 months ago
Alternatives and similar repositories for AlGDock
Users that are interested in AlGDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆16Apr 10, 2019Updated 7 years ago
- Code and software used to design de novo protein nanomachines. Supplementary material for "Computational design of nanoscale rotational m…☆10Mar 19, 2022Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- ☆18Aug 5, 2023Updated 3 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 3 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆21Aug 6, 2026Updated last month
- ☆38Oct 14, 2024Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- Watvina is not all you need for docking, but with torsion, water, pharmacophore, scaffold, post-minimization functions.☆74Aug 6, 2026Updated last month
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆28Oct 30, 2023Updated 2 years ago
- ☆15Jul 7, 2024Updated 2 years ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- ☆26Dec 6, 2025Updated 9 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated 2 years ago
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆21Jan 29, 2015Updated 11 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆12Apr 29, 2020Updated 6 years ago
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Aug 3, 2020Updated 6 years ago
- JSME Molecule Editor ipywidget for jupyter notebook☆13Jul 5, 2025Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆78Sep 7, 2026Updated last week
- Binding pocket optimization based on force fields and docking scoring functions☆39Mar 19, 2025Updated last year
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- ☆11Sep 2, 2024Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 6 years ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 5 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Software package for FEP☆24Aug 7, 2026Updated last month
- EnsembleFlex - Flexibility Analysis of Structure Ensembles☆19Sep 10, 2025Updated last year
- ☆18Jul 26, 2024Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jun 15, 2026Updated 3 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆46Sep 7, 2026Updated last week
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆175Aug 18, 2026Updated last month