schrodinger / public_binding_free_energy_benchmarkView external linksLinks
The public versio
☆82Jun 26, 2023Updated 2 years ago
Alternatives and similar repositories for public_binding_free_energy_benchmark
Users that are interested in public_binding_free_energy_benchmark are comparing it to the libraries listed below
Sorting:
- Benchmark set for relative free energy calculations.☆119May 22, 2024Updated last year
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆49Nov 3, 2025Updated 3 months ago
- ☆22Aug 25, 2023Updated 2 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Oct 24, 2025Updated 3 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated this week
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆216Jul 29, 2024Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆20Updated this week
- Repository for the 2024 OpenFE industry benchmark efforts☆31Oct 3, 2025Updated 4 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…☆219Jan 27, 2026Updated 2 weeks ago
- ☆69Jul 19, 2023Updated 2 years ago
- GPU-accelerated molecular docking software: Uni-Dock 2☆47Feb 5, 2026Updated last week
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Jan 26, 2026Updated 2 weeks ago
- Multiscale Simulation Tool for Backmapping☆22Feb 7, 2026Updated last week
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Sep 12, 2024Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Oct 2, 2024Updated last year
- Official Implementation of CompassDock☆21Oct 8, 2024Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 20, 2025Updated 10 months ago
- The Open Free Energy toolkit☆249Updated this week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Jun 3, 2025Updated 8 months ago
- An interoperable Python framework for biomolecular simulation.☆145Updated this week
- Software package for FEP☆22Feb 2, 2026Updated last week
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆24Sep 2, 2025Updated 5 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆152Jan 22, 2026Updated 3 weeks ago
- Alchemical mutation scoring map☆40Nov 21, 2025Updated 2 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.☆60Dec 17, 2025Updated last month
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆99Jan 27, 2026Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 9 months ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆53Dec 13, 2025Updated 2 months ago
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 7 months ago
- Solvation Structure and Thermodynamic Mapping☆42Dec 17, 2025Updated last month
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 3 months ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆36Dec 5, 2024Updated last year
- the simple alchemistry library☆234Jan 23, 2026Updated 3 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated 3 weeks ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 2 months ago