A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
☆169May 9, 2026Updated 5 months ago
Alternatives and similar repositories for BindFlow
Users that are interested in BindFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated Adaptive Absolute alchemical Free Energy calculator☆134Oct 5, 2026Updated 3 weeks ago
- ☆40Jun 10, 2025Updated last year
- ☆91Jul 19, 2023Updated 3 years ago
- Repository for Q and Q-FEP modules☆27Updated this week
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆39Oct 22, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆186Jul 8, 2026Updated 3 months 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 10 months ago
- The Open Free Energy toolkit☆347Updated this week
- Software for automated molecular dynamics exploration☆140Updated this week
- ☆40Feb 20, 2026Updated 8 months ago
- ☆52Jun 15, 2026Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months ago
- ☆20Feb 27, 2026Updated 8 months 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.
- ☆80Updated this week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆90Jan 8, 2025Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆553Updated this week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated last month
- Accelerating Open-Source Binding Affinity Predictions☆201Aug 22, 2026Updated 2 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆72Oct 12, 2026Updated 2 weeks ago
- ☆164Sep 24, 2026Updated last month
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated last month
- Automated, modular pipeline for de novo protein binder design on SLURM clusters, with the BFmonitor dashboard☆66Sep 23, 2026Updated last month
- 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.
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆106May 16, 2026Updated 5 months ago
- Software for automated molecular dynamics simulation☆30Mar 5, 2026Updated 7 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆174Aug 18, 2026Updated 2 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆94Updated this week
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 6 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆65Mar 30, 2026Updated 7 months ago
- Let LLM run your MDs.☆265Sep 18, 2025Updated last year
- Interface for AutoDock, molecule parameterization☆390Updated this week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆154Jan 13, 2026Updated 9 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.
- ☆47Dec 30, 2025Updated 10 months ago
- Datagrok repository for ADMET property evaluation☆39Sep 8, 2026Updated last month
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆44Oct 9, 2024Updated 2 years ago
- ☆24Apr 10, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Updated this week
- Fully automated high-throughput MD pipeline☆109Sep 18, 2026Updated last month
- ☆47Jan 8, 2026Updated 9 months ago