Navigating Massive Virtual (and Real) Libraries

Posted by
Meg McCarrick
on 13 09 2021

Navigating Massive Virtual (and Real) Libraries

DNA-encoded libraries (DELs) and reaction based virtual libraries challenge current cheminformatics infrastructure due to their size. Meg McCarrick explores the tools needed for representing and searching such libraries by substructure and similarity, and investigates how fast search tools enable hit expansion, and scaffold hopping.

 

 

DNA-encoded libraries (DELs) and reaction based virtual libraries challenge current cheminformatics infrastructure due to their size. Meg McCarrick explores the tools needed for representing and searching such libraries by substructure and similarity, and investigates how fast search tools enable hit expansion, and scaffold hopping.