Xundrug / AA-Score-ToolLinks
a tool for protein-ligand binding affinity prediction
☆36Updated 2 years ago
Alternatives and similar repositories for AA-Score-Tool
Users that are interested in AA-Score-Tool are comparing it to the libraries listed below
Sorting:
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- ☆48Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Computational Chemistry Workflows☆53Updated 2 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…☆56Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 2 months ago
- ☆92Updated 4 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- MD pharmacophores and virtual screening☆33Updated last year
- Open-source online virtual screening tools for large databases☆27Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- ☆18Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- ☆56Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- POLYGON VAE For de novo Polypharmacology☆37Updated 4 months ago
- ☆45Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆26Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week