Do you know about manually-sorted edge-notched punched cards?
Frank Brown popularized the term "cheminformatics" in 1998. Its meaning evolved. Johann Gasteiger in 2006 describes it more broadly as "the application of informatics methods to solve chemical problems" and traced the roots back to "machine-readable chemical structure representations" developed in the 1960s.
Following this path shows how cheminformatics comes out of the documentation movement ("documentation" is an older term for "information science") started by Otlet and La Fontaine in the 1890s.
Oddly, even though the association between molecular similarity and molecular properties was well known, mechanized methods for similarity barely existed until the 1980s. That concept quickly worked its way into the field and added a new modeling component which, while often based on the 1940s methods of library science, transformed the field into what we think of as modern cheminformatics.
I also give a quick demo of using edge-notched cards I made.
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[ 3.8 ms ] story [ 8.9 ms ] threadFrank Brown popularized the term "cheminformatics" in 1998. Its meaning evolved. Johann Gasteiger in 2006 describes it more broadly as "the application of informatics methods to solve chemical problems" and traced the roots back to "machine-readable chemical structure representations" developed in the 1960s.
In my talk at https://www.youtube.com/watch?v=y6dUkCxlrd8 with slides at http://dalkescientific.com/writings/BAGIM_2020_Dalke.pdf I look at cheminformatics before the 1960s, based first on edge-notched punched cards and then the better known IBM interior-notched punched cards.
Following this path shows how cheminformatics comes out of the documentation movement ("documentation" is an older term for "information science") started by Otlet and La Fontaine in the 1890s.
Oddly, even though the association between molecular similarity and molecular properties was well known, mechanized methods for similarity barely existed until the 1980s. That concept quickly worked its way into the field and added a new modeling component which, while often based on the 1940s methods of library science, transformed the field into what we think of as modern cheminformatics.
I also give a quick demo of using edge-notched cards I made.