keiserlab / LUNALinks
☆62Updated 4 months ago
Alternatives and similar repositories for LUNA
Users that are interested in LUNA are comparing it to the libraries listed below
Sorting:
- ☆54Updated 8 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆23Updated 2 years ago
- Fully automated high-throughput MD pipeline☆88Updated last week
- ☆101Updated 11 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 2 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆143Updated this week
- ☆41Updated 10 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- ☆54Updated 3 weeks ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆39Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Updated 6 months ago
- ☆55Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated this week
- 3D ligand-based pharmacophore modeling☆53Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- ☆61Updated 2 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- Kinase-focused fragment library☆67Updated last week
- ☆22Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆55Updated 3 months ago