Protein-Ligand Benchmark Dataset for Free Energy Calculations
☆243Jul 29, 2024Updated 2 years ago
Alternatives and similar repositories for protein-ligand-benchmark
Users that are interested in protein-ligand-benchmark 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 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 6 months ago
- The public versio☆111Jun 26, 2023Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆183Sep 16, 2026Updated last week
- ☆44Feb 15, 2022Updated 4 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆280Apr 16, 2026Updated 5 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- The Open Free Energy toolkit☆337Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Jul 23, 2026Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆341Sep 9, 2026Updated 2 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆380Sep 15, 2026Updated last week
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 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.☆66Dec 17, 2025Updated 9 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆175Aug 18, 2026Updated last month
- Repository for the 2024 OpenFE industry benchmark efforts☆48Aug 26, 2026Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Updated this week
- An interoperable Python framework for biomolecular simulation.☆172Updated this week
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- the simple alchemistry library☆246Jun 1, 2026Updated 3 months ago
- Force fields produced by the Open Force Field Initiative☆193Sep 15, 2026Updated last week
- PDBFixer fixes problems in PDB files☆674Mar 10, 2026Updated 6 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆415Updated this week
- 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.
- Automated Adaptive Absolute alchemical Free Energy calculator☆129Jul 28, 2026Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆208Jun 28, 2026Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- Plausibility checks for generated molecule poses.☆406Sep 17, 2026Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆39Sep 7, 2026Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 10 months ago
- A Python Package for Protein Dynamics Analysis☆558Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 8, 2026Updated 2 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆92May 28, 2026Updated 3 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆718Apr 21, 2026Updated 5 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆543Updated this week
- ☆22Aug 30, 2022Updated 4 years ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆248Sep 1, 2026Updated 3 weeks ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 3 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated 11 months ago