Thu, 21 Jan 2021, 17:00 CET (Berlin)

Louis Bellmann, Zentrum für Bioinformatik (ZBH)

SpaceLight: Fingerprint Searches to Explore Ultra-Large Spaces

Molecular fingerprints like ECFP are widely used in similarity-driven virtual screening. Traditionally, the similarity of all compounds of a chemical library to a query compound of interest is assessed individually. Since the time and hardware requirements needed for this approach scale proportionally with the size of a chemical library, searching large Chemical Spaces existing today becomes impossible without investing a substantial amount of ressources. With the exponential growth of today’s Chemical Spaces in mind, it becomes clear that other approaches are needed.

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