a VMD plugin for binding affinity prediction using end-point free energy methods
☆28Apr 23, 2016Updated 10 years ago
Alternatives and similar repositories for CaFE_Plugin
Users that are interested in CaFE_Plugin are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MM/PBSA binding free energy calculation☆22May 31, 2024Updated 2 years ago
- ☆12Jul 30, 2019Updated 6 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- A simplified drug discovery pipeline -- generating SMILE molecular with AlphaSMILES, predicting protein structure with AlphaFold, and che…☆18Aug 13, 2021Updated 4 years ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆18Sep 11, 2022Updated 3 years ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆65Dec 17, 2025Updated 6 months ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Mar 24, 2023Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 3 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆40May 28, 2015Updated 11 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 6 years ago
- Visual Molecular Dynamics in Docker Container☆12Jan 1, 2015Updated 11 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- 3D ligand-based pharmacophore modeling☆55Apr 18, 2026Updated 2 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆178Mar 11, 2026Updated 3 months ago
- MDverse web scrapper 🔎🔧📄☆15Feb 21, 2026Updated 4 months ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- ☆39Feb 28, 2022Updated 4 years ago
- Yasara plugins for Gromacs users☆35Jan 8, 2024Updated 2 years ago
- Instructions for Building Software on Various Platforms☆17May 12, 2025Updated last year
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆102Jul 16, 2025Updated 11 months ago
- Open-source protein-based pharmacophore modeling software☆40Feb 15, 2025Updated last year
- 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.
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆75Jun 1, 2026Updated 3 weeks ago
- development repository for PyInteraph2☆23Jun 18, 2026Updated last week
- 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
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- A package to draw custom heatmaps on molecular depictions of RDKit☆13Mar 31, 2022Updated 4 years ago
- ☆21Dec 11, 2024Updated last year
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 5 years ago
- Molecular docking with Alchemical Interaction Grids☆31Nov 6, 2025Updated 7 months 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.
- Open-source online virtual screening tools for large databases☆46Mar 11, 2026Updated 3 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆225Mar 4, 2026Updated 3 months ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆16Sep 19, 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.☆318May 23, 2026Updated last month
- Self-guided educational workshop for ChIP-Seq and RNA-Seq☆15Sep 15, 2020Updated 5 years ago