Efficient Isomer Network Extraction - A Big Data Problem in Chemistry

October 19, 2016
2:00 pm - 5:30 pm
Hall C

Track: General
Type: Posters
Level: All

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.


, Colorado School of Mines