Name: VirtualFlow Ligand Libraries
License: There are no restrictions on the use of this data. Redistribution is not allowed without permission from Christoph Gorgulla.

Description

VirtualFlow 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.

Documentation

https://virtual-flow.org/real-space-2022q12

Managed By

VirtualFlow Project

See all datasets managed by VirtualFlow Project.

Contact

c.gorgulla@gmail.com

How to Cite

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

Usage Examples

Tutorials

VirtualFlow tutorial by Christoph Gorgulla

Tools & Applications

VirtualFlow for Virtual Screening (VFVS) 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

Resources on AWS

Description

VirtualFlow Version of the Enamine REAL Space Molecule Library (version 2022q12) Containing 69 Billion Molecules in Ready-To-Dock Format.

Resource type

S3 Bucket

Amazon Resource Name (ARN)

arn:aws:s3:::vf-libraries

AWS Region

us-east-2

AWS CLI Access (No AWS account required)

aws s3 ls --no-sign-request s3://vf-libraries/

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