☆69Feb 24, 2026Updated this week
Alternatives and similar repositories for qligfep
Users that are interested in qligfep are comparing it to the libraries listed below
Sorting:
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 3 months ago
- ☆10Feb 18, 2020Updated 6 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Jun 22, 2023Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆169Feb 12, 2026Updated 2 weeks ago
- Kinase-focused fragment library☆67Jan 28, 2026Updated last month
- ☆10May 17, 2021Updated 4 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆206Sep 22, 2023Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- the simple alchemistry library☆234Jan 23, 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…☆220Jan 27, 2026Updated last month
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Benchmark set for relative free energy calculations.☆119May 22, 2024Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated 11 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆17Jun 25, 2024Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆140Nov 10, 2025Updated 3 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆75Sep 23, 2025Updated 5 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Sep 4, 2023Updated 2 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆45Aug 30, 2020Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 6 months ago
- ☆28Mar 16, 2023Updated 2 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Feb 12, 2026Updated 2 weeks ago
- ☆17Mar 23, 2021Updated 4 years ago
- Flexible Artificial Intelligence Docking☆17Aug 27, 2025Updated 6 months ago
- ☆16Aug 14, 2019Updated 6 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…