protocaller / ProtoCallerLinks
Full automation of relative protein-ligand binding free energy calculations in GROMACS
☆44Updated 4 years ago
Alternatives and similar repositories for ProtoCaller
Users that are interested in ProtoCaller are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆53Updated 2 years ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆25Updated last year
- RF-Score-VS binary☆31Updated 6 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆89Updated 3 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆45Updated 4 years ago
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated this week
- ☆39Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆53Updated 3 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆19Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆17Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆14Updated 7 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 3 weeks ago
- ☆45Updated 3 weeks ago