Data set of protein-ligand complexes with reliable experimental structures and affinities
☆45Oct 2, 2025Updated 6 months ago
Alternatives and similar repositories for PL-REX
Users that are interested in PL-REX are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MOPAC wrapper providing the PM6-ML correction☆22Mar 23, 2026Updated last month
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 6 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆56Dec 15, 2025Updated 4 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- 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.
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated 3 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆64Dec 17, 2025Updated 4 months ago
- ☆84Jan 8, 2024Updated 2 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Apr 6, 2026Updated 3 weeks ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 2 months ago
- ☆77Dec 15, 2025Updated 4 months ago
- Plausibility checks for generated molecule poses.☆376Mar 7, 2026Updated last month
- ☆28Feb 27, 2026Updated 2 months ago
- 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.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- FragIt main repository☆27Mar 6, 2026Updated last month
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 6 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated 10 months ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆136Sep 3, 2025Updated 7 months ago
- PIGNet source code☆56Feb 13, 2022Updated 4 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆161Apr 9, 2026Updated 2 weeks ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆222Mar 4, 2026Updated last month
- 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.
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆168Apr 14, 2026Updated 2 weeks ago
- ☆20Jul 3, 2024Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆10Dec 20, 2023Updated 2 years ago
- python API for rowan☆19Updated this week
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 11 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years 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.
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated 2 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆65Updated this 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
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆163Oct 1, 2024Updated last year