Yasara Plugin for QM calculations
☆14May 9, 2024Updated last year
Alternatives and similar repositories for GUIDE
Users that are interested in GUIDE are comparing it to the libraries listed below
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆28Jul 2, 2025Updated 7 months ago
- ☆11Nov 22, 2024Updated last year
- Yasara plugins for Gromacs users☆33Jan 8, 2024Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Jun 15, 2019Updated 6 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 7 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Aug 18, 2025Updated 6 months ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last week
- The pDynamo molecular modeling and simulation program☆46Nov 24, 2025Updated 3 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆86Oct 9, 2025Updated 4 months ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- ☆21Dec 11, 2024Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 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.☆61Dec 17, 2025Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 6 months ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆68Feb 21, 2025Updated last year
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 6 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆28Nov 2, 2025Updated 4 months ago
- ☆29May 5, 2025Updated 9 months ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- MMTSB Tool Set☆33Jan 26, 2026Updated last month
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- A Consensus Docking Plugin for PyMOL☆80Jun 10, 2024Updated last year
- A CUDA implementation of Vina-GPU☆30Jan 6, 2023Updated 3 years ago
- Web Platform made with Python and NextJS for automating GROMACS simulations☆36Updated this week
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆37Jan 18, 2026Updated last month
- A tool for setting up free energy simulations.☆36Oct 20, 2022Updated 3 years ago
- Official repo of the Biomeccanica Multiscala course (prof. Marco A. Deriu) - Master Degree in Biomedical engineering, Politecnico di Tori…☆12Jan 2, 2025Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆40Aug 11, 2023Updated 2 years ago
- A COMSOL-PHREEQC coupled python framework for reactive transport modeling in unsaturated soil and saturated groundwater☆17Feb 9, 2026Updated 2 weeks ago