MzDOCK - An Automated GUI based pipeline for Molecular Docking
☆27Sep 2, 2025Updated 11 months ago
Alternatives and similar repositories for MzDOCK
Users that are interested in MzDOCK are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆22Apr 20, 2025Updated last year
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆22Oct 26, 2025Updated 9 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆28Oct 15, 2021Updated 4 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆173Aug 2, 2026Updated 2 weeks ago
- ☆19Feb 27, 2026Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆18Jun 25, 2024Updated 2 years ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆99Aug 4, 2026Updated 2 weeks ago
- Python package to facilitate the use of popular docking software☆17Jun 1, 2023Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated last month
- Automate seekr handling with seekrflow to decrease time and manual intervention to complete seekr calculations.☆24Aug 11, 2026Updated last week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆41Jun 19, 2026Updated last month
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 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.☆120Oct 27, 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.
- A Consensus Docking Plugin for PyMOL☆87Jun 10, 2024Updated 2 years ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆58May 16, 2026Updated 3 months ago
- A ligand-and-structure dual-driven deep reinforcement learning method for target-specific molecular generation☆38May 16, 2025Updated last year
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆14Apr 23, 2025Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 2 months ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- Generate Dose-Response Curves in Python☆13May 26, 2026Updated 2 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆40Jul 16, 2024Updated 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.
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆89Jan 8, 2025Updated last year
- ☆51Jun 15, 2026Updated 2 months ago
- A Web Platform for molecular dynamics automation☆39Jul 26, 2026Updated 3 weeks ago
- Ligand-Protein Interaction Mapping☆82Aug 6, 2026Updated last week
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆28Aug 8, 2026Updated last week
- Flexible Artificial Intelligence Docking☆19Aug 27, 2025Updated 11 months ago
- PKSmart: Predicting PK properties using Chemical Structures☆22Sep 26, 2025Updated 10 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years 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.
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆17Jul 1, 2026Updated last month
- ☆13May 24, 2026Updated 2 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆172Oct 1, 2024Updated last year
- ☆17Apr 4, 2020Updated 6 years ago
- ☆21Jun 2, 2026Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆59Jul 5, 2026Updated last month
- Molecular Dynamics for Experimentalists☆71Jul 28, 2026Updated 3 weeks ago