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☆86Updated last week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- 3D ligand-based pharmacophore modeling☆52Updated 7 months 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…☆64Updated 10 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆19Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- ☆41Updated 9 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 months ago
- ☆53Updated 7 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆43Updated 2 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 8 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 9 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- ☆56Updated 9 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆42Updated 3 years ago
- ☆101Updated 10 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- ☆28Updated 2 years ago
- ☆55Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- ☆33Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆63Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- ☆22Updated 2 years ago