DOCKSTRING
github.com/dockstring/dockstringAutomates and standardizes ligand preparation for AutoDock Vina.
Sourced from
- Awesome Cheminformatics — github.com/dockstring/dockstring
- GitHub — github.com/dockstring/dockstring
Related resources
Diffusion-based molecular docking achieving SOTA blind docking performance, treating ligand pose prediction as generative diffusion over SE(3), with DiffDock-L update for improved generalization (MIT CSAIL, ICLR 2023)
Interaction Fingerprints for protein-ligand complexes and more.
Open Drug Discovery Toolkit, a modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc.
Graph neural network operating entirely at the atomic level for protein-ligand conformational ensemble prediction and docking, generating diverse solutions through rapid stochastic denoising to model conformational heterogeneity (Baker Lab, bioRxiv 2025)