Principle componenet analysis, with a case study on Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds

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This educational presentation provides a concise introduction to Principal Component Analysis (PCA), a statistical technique used to simplify complex datasets. It begins by explaining the basic concept of PCA and its applications, particularly its relevance in exploring the chemical space — a multidimensional domain where chemical compositions are represented. The presentation further delves into a detailed description of an article that utilises PCA in the context of chemistry, illustrating...