Division/Committee: [POLY] Division of Polymer Chemistry

Modern computational methods fed from large digital data repositories are low-waste methodologies for exploring new solutions to critical medical and industrial problems facing a growing world. Large databases like the ORD, ChemBL, and ChemSpyder (to name a few) have digitized 100s of 1000s of compounds and described various facets of chemical interactivity, ranging from synthetic pathways to descriptions of biological activity. Big Data methods leverage the scale of these databases to solve two critical problems: A). There is an increasing need for specialized ligands to answer the problems posed by protein applications in medicine and industry and B) the search space of functional ligand chemistries is far larger than can be realistically explored via experiment. The symposium showcases numerous methods under development to harvest, refine, and leverage large datasets describing chemical reactivity to describe and predict important facets of ligand design and ligand-protein interactions.

Corinne Lipscomb

3M Company

Appearances