☆11Nov 26, 2025Updated 11 months ago
Alternatives and similar repositories for docking-validation
Users that are interested in docking-validation 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 repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- Times Square Sampling☆14Feb 24, 2023Updated 3 years ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 3 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Open-source docking pipeline leveraging pairwise statistics☆16Jul 26, 2024Updated 2 years ago
- A framework for rapidly mining structural information from the Protein Data Bank☆53Jun 2, 2020Updated 6 years ago
- ☆18Aug 5, 2023Updated 3 years ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- A packer.io configuration for building out Galaxy (http://galaxyproject.org/) tool development environments.☆10Dec 1, 2024Updated last year
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated 2 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆50Sep 10, 2026Updated 2 months ago
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year
- ☆13Apr 11, 2019Updated 7 years ago
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆12Apr 29, 2026Updated 6 months ago
- Toolkit for open antiviral drug discovery by the Choderalab (formerly ASAP)☆16Oct 5, 2026Updated last month
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆31Oct 16, 2023Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆65Jun 30, 2025Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated last year
- From Millions to Hits: A Practical HTVS Workflow☆19Sep 6, 2026Updated 2 months ago
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated last month
- ☆16Apr 10, 2019Updated 7 years ago
- Local-first molecular modeling, WebGPU simulation, and conformer exploration in the browser☆27Sep 25, 2026Updated last month
- ☆11Oct 2, 2026Updated last month
- Software package for FEP☆24Aug 7, 2026Updated 3 months ago
- ☆51Sep 5, 2024Updated 2 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.
- ☆13May 15, 2024Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Sep 30, 2026Updated last month
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- ☆18Apr 3, 2026Updated 7 months ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆43Jun 19, 2026Updated 4 months ago
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆31May 13, 2026Updated 5 months ago
- GPU-accelerated molecular docking studio for macOS☆15Updated this week
Are these results useful?