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:
- ☆51Updated 5 months ago
- Fully automated high-throughput MD pipeline☆79Updated last month
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Lightweight induced fit docking☆21Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- ☆19Updated 3 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Computational Chemistry Workflows☆55Updated 3 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…☆59Updated 7 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- ☆48Updated 6 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆41Updated 3 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆58Updated 5 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆27Updated 3 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆50Updated 2 weeks ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- This is a machine-learning based protein-ligand scoring function.☆52Updated 4 years ago
- ☆21Updated 2 years ago