title: Beyond the hyperactive molecule: search, salvage and visualization of chemical information from the Internet.
abstract: The established exchange mechanisms for chemical information are under attack from new information distribution channels on the Internet. Increasingly chemical information is distributed by means of WWW pages and similar media. However, most of this information is still primarily intended for human browsing. The search for chemical information and the reuse of encoded structures and their attached data is complicated and often impossible because of the unorganized structure of the information and the lack of tools for search, display and salvage of chemical information to help with the extraction of reusable information from Webspace. The situation is complicated by the lack of standards and formats powerful enough to encode in computer-readable form sophisticated chemical information and informational relationships. The rapid evolution of information exchange mechanisms on the Internet is another problem. The unsettled situation demands a new generation of intelligent chemistry-aware tools for information retrieval from the Net. These tools must be capable of adapting to new trends and information models as well as new information types without constant redesign and should be themselves extendable and updatable by components distributed via the same network connections as the chemical data they are supposed to deal with. We introduce a set of tools which encapsulate the established Internet (especially WWW) information transfer and visualization methods and extend them to a new level of chemical information handling.
authors.affiliation: Computer Chemistry Center, University of Erlangen-Nürnberg, Germany.
authors.forename: W D
authors.initials: WD
authors.lastname: Ihlenfeldt
authors.forename: J
authors.initials: J
authors.lastname: Gasteiger
mesh_terms: D002621:Chemistry / Q000379:methods*; D003195:Computer Communication Networks; D003205:Computing Methodologies; D019992:Databases as Topic; D005240:Feasibility Studies; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation