forlilab / RingtailLinks
Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
☆54Updated this week
Alternatives and similar repositories for Ringtail
Users that are interested in Ringtail are comparing it to the libraries listed below
Sorting:
- ☆96Updated 8 months ago
- Fully automated high-throughput MD pipeline☆80Updated last month
- Computational Chemistry Workflows☆55Updated 3 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆67Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- Ligand-Protein Interaction Mapping☆62Updated 5 months ago
- Quick mapping of Uniprot sequences to PDB structures☆34Updated 6 months ago
- Kinase-focused fragment library☆66Updated last week
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆149Updated this week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆120Updated 11 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 3 weeks ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆74Updated 6 months ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆56Updated 5 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆40Updated last week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆85Updated 3 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 3 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆52Updated 2 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆29Updated last week
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆110Updated last week
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆23Updated last week
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 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…☆61Updated 8 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆21Updated 3 months ago
- ☆69Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 3 months ago