Chemical Informatics

As with many new disciplines, the field of chemical informatics has neither a precise name nor a clear definition. It is variously called cheminformatics, chemoinformatics, and molecular informatics, among other terms. Broadly defined, it encompasses the description, acquisition, visualization, management, and use of chemical information. A more narrow definition excludes the text-handling aspects of chemical information such as database searching and treats only the manipulation of two- and three-dimensional structural information. It is, however, generally agreed that cheminformatics (to use the currently most popular term) is indeed a legitimate new field in which chemistry and computer science intersect strongly. Those employed in this field develop new substances, materials, and processes by organizing, analyzing, and visualizing the information available to them. The present chief application of cheminformatics is in the field of drug discovery, but it is finding increasing acceptance and use in other applied areas of chemistry.

Although it derives its name and general focus from the slightly older field of bioinformatics, cheminformatics has its roots in a number of more established fields in chemistry, principally chemical information, chemometrics, and computational chemistry. The difference between cheminformatics and bioinformatics is mainly a matter of scale: bioinformatics is concerned mainly with data derived from the study of genes and large proteins, whereas cheminformatics focuses on small molecules. It emerged during the late 1990s from the convergence of two areas of chemistry that were earlier revolutionized by computer technology: the storage and retrieval of chemical data (generally referred to as chemical information), and the computational modeling of molecules and their behavior. An important aspect of this modeling had been the attempt to correlate structures of molecules with their biological activity, called qualitative structure-activity relationships (QSAR). More recently, the development of combinatorial chemical synthesis and high throughput screening (HTS) made possible the synthesis and testing of large numbers of compounds for drug testing—far more than could be handled by classical methods of analysis. The need to handle the resulting masses of data generated and the ability of modern computers to do so have hastened the development of cheminformatics in order to address the resulting glut of information. The most important current applications of cheminformatics are in the areas of molecular diversity analysis, the design of molecular libraries, and the virtual screening of potential drugs.

Although the present focus of cheminformatics is mainly drug development, it has potential widespread applications in other areas, such as polymers,

Computer-generated molecular structures.
Computer-generated molecular structures.

food science, and materials science.

SEE ALSO Combinatorial Chemistry ; Genome .

Bartow Culp


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