A Cheap Chemical Information System
The basic assumption in this project is that we have little or no
money to work with. Hence, we need to build a prototype information system
that has free or nearly free components available from the Web. Given that
constraint, it may not be possible to include all desirable features in
the prototype system. However, it will at least include information (or
how to gain access to information) or software to assist with:
Features should include:
- Chemical nomenclature
- Chemical drawing programs
- Personal database software (including bibliography managers)
- Data analysis software
- Electronic laboratory notebooks and LIMS (laboratory information
- Chemical storeroom management
- Identification of the commercial products that include molecular
modeling tools as part of an integrated chemical information system. (Some
companies to consider: Accelrys, Bio-Rad, CambridgeSoft, Chemical Design,
Daylight, Fujitsu, Gaussian, Hypercube, Interactive Simulations, MDL,
Serena Software, Q-Chem, Semichem, Tripos, and
This project requires you to look at what is available commercially and for
free in the chemical software area and design a system that will let a
chemist find the appropriate tools to take an idea from conception to
publication. That means providing access to free software, such as ISIS/Draw,
to create chemical structures for publication, to databases or software that
would help the chemist identify appropriate reagents and suppliers of those
reagents, allow the creation of a chemical database to manage all of the
information gathered, and to keep track of progress as the project moves along.
Your first task is to discover what is available and to begin to categorize the
types of tools. You will have to connect to the Web sites of the companies
and do a lot of investigation.
Start by reading some of the lectures in the C471 Chemical Information Sources
and Services course at:
http://www.indiana.edu/~cheminfo/C471/471sched.html, especially the
lesson on Science Writing Aids and the structure drawing tools that are used
in that lesson.
The SIRCh page on Molecular Visualization Tools and Sites at:
should give you some additional ideas for tools to incorporate into your
chemical information system.
MDL's (http://www.mdl.com) Report Manager product has some of the features that
should be in your system. For a data model, you might want to consider
NCI's DTP Data Warehouse Model.
- Ease of use
- Ability to input a chemical structure as a search key and search an appropriate
- One component should be a guide to useful free and commercial chemistry
software covering the areas outlined above.