A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
☆168May 9, 2026Updated 4 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:
- ☆40Jun 10, 2025Updated last year
- Repository for Q and Q-FEP modules☆27Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆128Jul 28, 2026Updated last month
- ☆91Jul 19, 2023Updated 3 years ago
- Rapid Generation of Rare Event Pathways Using Direction Guided Adaptive Sampling: From Ligand Unbinding to Protein (Un)Folding☆39Updated this week
- 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.
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆186Jul 8, 2026Updated 2 months ago
- ☆40Feb 20, 2026Updated 7 months ago
- ☆52Jun 15, 2026Updated 3 months ago
- ☆19Feb 27, 2026Updated 6 months ago
- The Open Free Energy toolkit☆331Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Jun 17, 2026Updated 3 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆69Sep 9, 2026Updated last week
- Software for automated molecular dynamics exploration☆132Updated this week
- 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
- 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.
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆100May 16, 2026Updated 4 months ago
- Code for running BinderFlow☆66Jun 22, 2026Updated 2 months ago
- ☆153Updated this week
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆129Updated this week
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆94Oct 6, 2025Updated 11 months ago
- Generate Simple Pharmacophore Models with RDKit☆51Updated this week
- ☆78Aug 19, 2026Updated last month
- Software for automated molecular dynamics simulation☆31Mar 5, 2026Updated 6 months ago
- Fully automated high-throughput MD pipeline☆108Updated this week
- 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.
- ☆46Dec 30, 2025Updated 8 months ago
- Let LLM run your MDs.☆266Sep 18, 2025Updated last year
- ☆24Apr 10, 2025Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆64Mar 30, 2026Updated 5 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆63Aug 5, 2026Updated last month
- PandaDock: Physics based Molecular Docking with GNN Scoring☆106Aug 24, 2026Updated 3 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated 2 weeks ago
- ☆34Feb 27, 2026Updated 6 months ago
- ☆47Jan 8, 2026Updated 8 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆176Sep 7, 2026Updated last week
- Interface for AutoDock, molecule parameterization☆385Updated this week
- ☆60May 9, 2025Updated last year
- Ligand-Protein Interaction Mapping☆93Aug 6, 2026Updated last month
- ☆83Feb 17, 2026Updated 7 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆22Feb 25, 2026Updated 6 months ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 2 months ago