xchem / fragalysis-packageLinks
A repo for analysis of ensembles of protein-ligand complexes
☆30Updated 11 months ago
Alternatives and similar repositories for fragalysis-package
Users that are interested in fragalysis-package are comparing it to the libraries listed below
Sorting:
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆45Updated 3 months ago
- ☆28Updated 7 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- ☆55Updated 2 weeks ago
- ☆17Updated last year
- ☆47Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated this week
- ☆35Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆63Updated last week
- cime public repository☆33Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- ☆100Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆27Updated 9 years ago
- Cloud-based Drug Binding Structure Prediction☆45Updated last month
- The code for the QuickVina homepage.☆36Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated 11 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆32Updated last month
- Open-source online virtual screening tools for large databases☆34Updated last week