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The Update of Enamine Dataset and Virtual Screening on Cloud HPC

This article introduces how to use Virtuaflow to virtually screen Enamine's Advance, HTS, and Real Diverse databases.



Introduction to ENAMINE Database


After the update, there are currently three ENAMINE databases available, which are introduced as follows:


1. Enamine REAL

2020/07/20 Migrated from www.virtual-flow.org, contains 1.46 billion compounds, the supplier is enamine (Shanghai Taosu agent), which needs to be customized.

Location: $LIBRARY/enamine/ligand-library

todo.all generation and spatial coordinates: available online at www.virtual-flow.org.


2. Enamine REAL-Diverse

Contains 21 million various Real compounds, and the supplier is enamine (Shanghai Taosu agent), which needs to be customized.


Location: $LIBRARY/enamine-diverse-real-drug-like/ligand-library


todo.all generation and spatial coordinates: see todo.all in the database directory, see README for the spatial coordinate explanation.


3. Enamine Advance


The May 2020 version contains 448,388 compounds, and the supplier is enamine (Shanghai Taosu agent), which is in stock.


Location: $LIBRARY/enamine-adv-202005/ligand-library


todo.all generation: see todo.all in the database directory, see README for the spatial coordinate explanation.


4. Enamine HTS


The May 2020 version contains 1,756,280 compounds, and the supplier is enamine (Shanghai Taosu agent), which is in stock.


Location: $LIBRARY/enamine_hts_vfvs_202005/ligand-library


cloud


todo.all generation: see todo.all in the database directory, see README for the spatial coordinate explanation.


The environment variable LIBRARY is defined as follows: