Accurately speed up AutoDock Vina
☆173Nov 7, 2023Updated 2 years ago
Alternatives and similar repositories for qvina
Users that are interested in qvina are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The code for the QuickVina homepage.☆36Nov 7, 2022Updated 3 years ago
- AutoDock for GPUs and other accelerators☆583Mar 10, 2026Updated 2 months ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆923Feb 26, 2026Updated 3 months ago
- AutoDock Vina☆997Feb 25, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆143Nov 18, 2018Updated 7 years ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆176Jan 5, 2026Updated 5 months ago
- ☆32Jan 27, 2024Updated 2 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ☆77Sep 19, 2022Updated 3 years ago
- Interface for AutoDock, molecule parameterization☆368Updated this week
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆31Jul 24, 2025Updated 10 months ago
- RF-Score-VS binary☆33Nov 18, 2018Updated 7 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆117Aug 13, 2025Updated 9 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Uni-Dock: a GPU-accelerated molecular docking program☆298May 7, 2026Updated last month
- 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
- Open Drug Discovery Toolkit☆464Dec 13, 2022Updated 3 years ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆313May 23, 2026Updated 2 weeks ago
- VirtualFlow for Virtual Screening☆197Aug 31, 2025Updated 9 months ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 6 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆688Oct 30, 2025Updated 7 months ago
- PDBFixer fixes problems in PDB files☆653Mar 10, 2026Updated 2 months ago
- An extended variant of idock which was originally developed by @HongjianLi.☆10Mar 21, 2022Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 8 months ago
- A CUDA implementation of Vina-GPU☆30Jan 6, 2023Updated 3 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆30Dec 2, 2024Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago
- Collected scripts for Pymol☆528Mar 1, 2026Updated 3 months ago
- Pymol ScrIpt COllection (PSICO)☆65Mar 13, 2026Updated 2 months ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆432May 20, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆361Mar 21, 2026Updated 2 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- AI-powered Virtual Screening☆90Jun 23, 2023Updated 2 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21May 14, 2026Updated 3 weeks ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆166Oct 1, 2024Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 8 months ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 7 months ago