Molecular docking with Alchemical Interaction Grids
☆31Nov 6, 2025Updated 8 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
- An experimental package for deep learning for molecular docking☆21Mar 21, 2020Updated 6 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 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 2 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆37Oct 14, 2024Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated 5 months ago
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆21Jul 11, 2026Updated last week
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆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 7 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- 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 5 years ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Jul 5, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆77Sep 23, 2025Updated 9 months ago
- 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 3 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Flexible Artificial Intelligence Docking☆19Aug 27, 2025Updated 10 months ago
- ☆11Sep 2, 2024Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 3 months ago
- OpenMM Metal Plugin☆21Aug 20, 2024Updated last year
- Software package for FEP☆23Mar 3, 2026Updated 4 months ago
- EnsembleFlex - Flexibility Analysis of Structure Ensembles☆19Sep 10, 2025Updated 10 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- ☆18Jul 26, 2024Updated last year