Navigating Massive Virtual (and Real) Libraries

presentation · 1 year ago
by Meg McCarrick (ChemAxon)
JChem Engines

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.