Xundrug / AA-Score-ToolLinks
a tool for protein-ligand binding affinity prediction
☆37Updated 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:
- Fully automated high-throughput MD pipeline☆63Updated last month
- ☆50Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆40Updated 2 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 3 months ago
- ☆33Updated last year
- ☆20Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆19Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 9 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆27Updated 2 years ago
- ☆36Updated 4 months ago
- ☆43Updated 4 months ago
- ☆27Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 4 months ago
- ☆92Updated 5 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆46Updated 3 weeks ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 11 months ago