by Diane Schoenherr
Chemistry has been undergoing computerization for a long time. Most of the initial efforts at computerization have involved the automation of traditional tasks, such as molecular modeling, database searching, etc. But as time has passed and information technology improved, more and more chemists are doing all their work on computers rather that at a wet bench. Recently much excitement has been generated by the Internet, with its promise of infinite links between scientists and computers. But the information revolution in Chemistry is far more encompassing than the Internet. Today, one could define chemistry as information transformation, converting data into knowledge or intelligence. And never before have chemists had access to so much information and so many information management and manipulation tools.
Consider these:
Chemical research starts with literature searches and information compilation using a variety of software tools. For example, researchers can manage in-house databases with tools like CS ChemFinder, or ISIS/Base, or access outside databases with tools like like EndNote Plus, Papyrus, ProCite and Reference Manager, SciFinder, or KR ScienceBase. In a typical application, a chemical researcher might begin with an idea and use these tools to search for any bibliographic information and abstracts that might be useful.
Researchers are increasingly using electronic notebooks to organize, manage, and, for the first time, share information. For example, CS ChemFinder, integrated into ChemOffice and ISIS/Base, is an integral part of the ISIS family of chemical information management tools. SciFinder is fully integrated into ResearchStation, an electronic laboratory notebook and collaborative computing tool developed by Helix and published by Megalon. Running as a module inside of ResearchStation, KR ScienceBase will give desktop access to published literature from more than 20 scientific databases. ResearchStation is a tool that operates like a networked electronic lab notebook and uses the Object Linking and Embedding (OLE) Windows standard to provide a dynamic electronic workspace for manipulating, consolidating, designing and communicating information needed to complete a project -- whether it is text, image, graphic, video, sound or chemical. ResearchStation provides a framework for collecting and managing information from numerous sources and tools, for automating repetitive tasks and managing the flow of information.
Increasingly, new design and synthesis is done first on computers using advanced modeling software that harnesses advanced computational models using tools like and HyperChem, MacImdad, and Chemistry 4-D Draw CS ChemDraw and and CS Chem3D. There is no other area of chemistry that has gone through more advancement and change than chemical drawing and molecular modeling. In the past software for these applications was split between advanced tools for specialists and more basic tools for the common mortal chemist. As software has become more and more advanced, visualization is increasing enabling advanced computational techniques to move downstream. According to Neil Otslund, President of Hypercube, "We've added ab initio technology into our base product because it is now a desktop-accessible technology that is useful for large numbers of chemists."
All these trends are making tools more uniform and more widely used -- and putting downward pressure on prices.
For a while, a number of vendors have combined information management and modeling tools. But a new type of tool is also evolving. These tools are chemical spreadsheets such as Tripos' Unison or Synopsys' Accord for Excel. These products enable chemists to use and manage 2D structures using familiar paradigms.
Five years ago many of these tools were either interesting novelties or way-out-there for academic researchers. Today these tools are increasingly viewed as necessary for chemists to get their jobs done. Period.
-- Article submitted by Diane Schoenherr at Software for Science.
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