“Not only is cheminformatics a vast discipline but it is also a long-established one in that many of the seminal papers in the field now date back over four decades.” – Peter Willet

Let’s start a small section of cheminformatics BucketListPapers with a brief history of its development, since the first studies in the late 1950s and early 1960s. Methods for searching databases of chemical molecules and for predicting their biological and chemical properties are vital for the work we do in molecule design. Topics include: structure, substructure, and similarity searching; the processing of generic chemical structures and of chemical reactions; chemical expert systems and so on!

Cheminformatics a history, WIREs Comput Mol Sci, 2011, 1, 46‐56

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