Cheminformatics: Looking Back to the Future
Presented by Wendy A. Warr, **At_Symbol_Here**wendyannewarr
Hosted by ACS Publications and ACS Division of Chemical Information
Thursday, November 16: 10:00 AM PST | 1:00 PM EST | 18:00 GMT
Abstract: Stealing from the title of a recent book (The Future of the History of Chemical Information, published by ACS Publications), my theme is the future of the history of chemical structure representation and structure search. The major methodologies were already a "done deal" by the 1980s, but we continue to design a better mousetrap, and some new ideas have emerged in the wider field of cheminformatics. So that we are not doomed to repeat our history, we should be well aware of the triumphs of the past, with themes such as:
• Chemical structures: the international language of chemistry.
• =46rom WLNs to InChI.
• Structures and properties; structures and text.
• Databases in-house, public, and open.
• Systems: from CIS/SANSS to New Reaxys and SciFindern.
• =46rom MACCS to JChem/Plexus.
• The Semantic Web.
• Linking in-house and external information.
Cheminformatics now encompasses many other fields (e.g., reactions, ELNs, similarity search, 3D applications, diversity analysis, druglikeness, and virtual screening, to name but a few). Some technologies that have recently enjoyed a revival include synthesis planning and Markush searching. Clearly I have to be highly selective in my themes, but I will mention some other topics of current interest such as "fast search"; validation and standardization of chemical structures; and high performance computing. =46rom all these ideas, can we invent the future?
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