AdaptiveFlow Ligand Libraries

Description

AdaptiveFlow Versions of Ligand Libraries in Ready-To-Dock Format

Update Frequency

Every ~3 years

License

There are no restrictions on the use of this data. Redistribution is not allowed without permission from Christoph Gorgulla. Keeping access credentials have to be kept confidential (each user gets their own access credentials).

Documentation

https://adaptive-flow.ai/real-space-2022q12

Managed By

AdaptiveFlow Project

See all datasets managed by AdaptiveFlow Project.

Contact

christoph.gorgulla@stjude.org

How to Cite

AdaptiveFlow Ligand Libraries was accessed on DATE from https://registry.opendata.aws/vf-libraries.

Usage Examples

Tutorials

• AdaptiveFlow tutorial by Christoph Gorgulla
  

Tools & Applications

• AdaptiveFlow for Virtual Screening (AFVS) Module on GitHub by Christoph Gorgulla
  

Publications

• VirtualFlow 2.0 - The Next Generation Drug Discovery Platform Enabling Adaptive Screens of 69 Billion Molecules by Christoph Gorgulla, AkshatKumar Nigam, Matt Koop, Süleyman Selim Çınaroğlu, Christopher Secker, Mohammad Haddadnia, Abhishek Kumar, Yehor Malets, Alexander Hasson, Roni Levin-Konigsberg, Dmitry Radchenko, Aditya Kumar, Minko Gehev, Pierre-Yves Aquilanti, Henry Gabb, Amr Alhossary, Gerhard Wagner, Al, Yurii S. Moroz, Konstantin Fackeldey, Haribabu Arthanari