Efficient Isomer Network Extraction - A Big Data Problem in Chemistry
October 19, 2016
Isomer networks, a recent innovation in Cheminformatics help understand and interpret relationships between organic molecules with applications in medicinal chemistry and drug design. Extraction of networks is time and data-intensive. (e.g., Computation for set of 1,050,219 isomers of Nicotine is projected to require 8 TB of storage) Poster describes improvements to the network extraction process.