A CUDA implementation of Vina-GPU
☆30Jan 6, 2023Updated 3 years ago
Alternatives and similar repositories for Vina-GPU-CUDA
Users that are interested in Vina-GPU-CUDA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A heterogeneous OpenCL implementation of AutoDock Vina☆88Oct 27, 2023Updated 2 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆155Oct 1, 2024Updated last year
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆44Jun 24, 2025Updated 9 months ago
- ☆12Mar 26, 2020Updated 6 years ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆117Oct 27, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Multi agent system for drug discovery tasks☆39Oct 16, 2025Updated 5 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Accurately speed up AutoDock Vina☆163Nov 7, 2023Updated 2 years ago
- AutoDock for GPUs and other accelerators☆573Mar 10, 2026Updated 2 weeks ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Nov 18, 2025Updated 4 months ago
- The SimSite3D Software tools are designed to quickly search a database of three dimensional structures, in Protein Data Bank format, with…☆11Oct 18, 2018Updated 7 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated 9 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 5 years ago
- Yasara Plugin for QM calculations☆14May 9, 2024Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- AutoDock Vina☆948Feb 25, 2026Updated last month
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 3 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆285Dec 15, 2025Updated 3 months ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆171Jan 5, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Jan 26, 2022Updated 4 years ago
- Interactive data analysis and visualisation with chemical intelligence☆151Mar 8, 2026Updated 2 weeks ago
- Perform operations on chemical structures using Python.☆13Mar 19, 2026Updated last week
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Nov 17, 2023Updated 2 years ago
- ☆15Jun 7, 2022Updated 3 years ago
- Interface for AutoDock, molecule parameterization☆349Mar 21, 2026Updated last week
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- This is a machine-learning based protein-ligand scoring function.☆53Oct 16, 2020Updated 5 years ago