forlilab / Ringtail
Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
☆45Updated this week
Alternatives and similar repositories for Ringtail:
Users that are interested in Ringtail are comparing it to the libraries listed below
- ☆86Updated 2 weeks ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last month
- An open library to work with pharmacophores.☆45Updated last year
- Fully automated high-throughput MD pipeline☆56Updated 3 weeks ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆55Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆27Updated last month
- RF-Score-VS binary☆30Updated 6 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- Kinase-focused fragment library☆64Updated last month
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆51Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- ☆31Updated 11 months ago
- ☆69Updated 8 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- The public versio☆47Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆35Updated last year
- Machine learning accelerated docking screens☆27Updated last month
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆16Updated 3 months ago
- 3D ligand-based pharmacophore modeling☆49Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆29Updated last week
- ☆51Updated 2 weeks ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- Thompson Sampling☆63Updated 2 months ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆41Updated this week
- Python package to facilitate the use of popular docking software☆16Updated last year