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In order to calculate the similarity between molecules, a new graph that contains information regarding the two molecules is required, allowing for better and faster comparisons to solve an optimization problem known as the Maximum Independent Set (MIS) that extracts the similar parts of those two graphs, explains the team
(PubMed) Reiss GR, Werness PG, Zollman PE, Brubaker RF
Sikiric P, Hahm KB, Blagaic AB, Tvrdeic A, Pavlov KH, Petrovic A, Kokot A, Gojkovic S, Krezic I, Drmic D, Rucman R, Seiwerth S
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A Change.org petition on that very subject recently garnered more than 100,000 signatures, reflecting the groundswell of support for the motion
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