YAMACS-SML / GUIDE
Yasara Plugin for QM calculations
☆13Updated last year
Alternatives and similar repositories for GUIDE
Users that are interested in GUIDE are comparing it to the libraries listed below
Sorting:
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆34Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆16Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- ☆26Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- ☆28Updated last week
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A collections of scripts for working molecular dynamics simulations☆43Updated 11 months ago
- ☆19Updated 6 years ago
- ☆11Updated 6 months ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 8 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 2 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- ☆28Updated last year
- development repository for PyInteraph2☆22Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- ☆18Updated 3 years ago