Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU
☆17Nov 19, 2024Updated last year
Alternatives and similar repositories for vinaGPU
Users that are interested in vinaGPU 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 parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 6 months ago
- Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)☆18Jun 7, 2021Updated 4 years ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆12Dec 1, 2025Updated 4 months ago
- Demo plugin for PyMOL with PyQt☆12Jun 14, 2019Updated 6 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆37Feb 3, 2026Updated 2 months ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago
- ☆16Jul 7, 2024Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- ☆26Apr 2, 2024Updated 2 years ago
- ☆10Jul 9, 2024Updated last year
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- 这是一个基于AutoDock-GPU的自动化批量对接程序，只需输入小分子的smiles结构文档（支持批量输入）并且提供蛋白质的网格文件（maps.fld）即可自动完成小分子预处理，分子对接，结果提取等步骤。This project is an automated batch…☆22Oct 13, 2025Updated 5 months 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.
- This repository contains code for the evaluation of epithelial-to-mesenchymal transition states in cancer.☆13Jan 24, 2023Updated 3 years ago
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- Protein-Protein Docking using Genetic Algorithm☆20Mar 9, 2026Updated last month
- 2018 RDKit UGM☆14Sep 28, 2018Updated 7 years ago
- Graph variational encoders for drug engineering and potentiation☆32Jul 11, 2023Updated 2 years ago
- ☆13Apr 12, 2022Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆60Mar 30, 2026Updated last week
- A tutorials suite for BioSimSpace.☆36Oct 22, 2025Updated 5 months ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 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.
- RA Synovial Single-cell Multimodal Cell Atlas☆21Mar 6, 2024Updated 2 years ago
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 4 months ago
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 3 years ago
- A General Quantum Software☆20Mar 10, 2026Updated last month
- parKVFinder-win: thread-level parallel KVFinder for Windows☆10Sep 12, 2024Updated last year
- The source code for the new version of the EMBL-EBI BioSamples database☆16Mar 30, 2026Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 5 months ago
- ☆20Oct 10, 2025Updated 6 months ago
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ParetoDrug☆10Sep 3, 2024Updated last year
- Using traditional machine learning and deep learning methods to predict stuff from TCGA pathology slides.☆18Sep 24, 2018Updated 7 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- A tutorial for 3D computer graphics for bio-molecules and organic molecules☆28Jan 26, 2025Updated last year
- ☆22Apr 7, 2023Updated 3 years ago
- Tools for creating, analyzing and visualizing Conformation Space Networks☆17Aug 31, 2022Updated 3 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Dec 2, 2024Updated last year