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#11thICCS Roger Sayle of @nmsoftware on Recent advances in chemical & biological search systems: Evolution vs. revolution
Databases are growing at rates exceeding Moore's Law. Dbs that are twice as big take twice as long. But sublinear methods will not slow down that fast as dbs get bigger. At 1M mol/s searching, ChemEBL in 2s, PubChem 1.5min, Enamine REAL in 10mins.
Looking first at substructure searching. Use of binary fps to prescreen possible matches improves perf for typical queries. However, the use of fps does not affect the worse case, e.g. [X5], will bring many search systems to their knees.
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