@austinjtripp Indeed, that'll be the standard way of doing it, but it'll scale as O(N^2). There are other ways of comparing N molecules scaling as O(N) https://t.co/Ca8kvr3lKU https://t.co/stLeaiTvMU https://t.co/RRbX9QEEB6 This can compare 10 billion mole
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2/n We are starting with our work on extended similarity indices: introducing the framework and some applications in drug design and chemical space exploration (4:35 pm EST) Relevant papers: https://t.co/Ca8kvqLcwM https://t.co/5GGhiwEhXj #compchem #ACSSpr
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3/n We've been applying these new indices in diversity selection (https://t.co/5GGhiwmH5L), chemical space visualization (https://t.co/RRbX9QE6Ly), analysis of biological ensembles (https://t.co/h5Ww3wZuDI), and in epigenetic studies (https://t.co/nCr6Xt5o
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@LuisOrt42601377 @LatinXChem @YouTube Thanks, maybe this framework could be useful to help you quantify the diversity of the resulting molecules: https://t.co/VVdVcOp8Sd https://t.co/5GGhiwmH5L