Chemical Informatics
This new disciplines, is no different for the other in that the field of chemical informatics has neither a precise name nor a clear definition. Some of the common terms that the field goes with are cheminformatics, chemo informatics, and molecular informatics, among other terms.
The Broad definition is a field that 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.
Chemical informatics derives its name and general focus from the slightly older field of bioinformatics. There a re however a number of more established fields in chemistry, principally chemical information, chemo metrics, and computational chemistry that the field is based. 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.
The field of chemical informatics emerged during the late 1990s as a result of the convergence of two areas of chemistry which had earlier been revolutionized by the emergence and use of computer technology in the storage and retrieval of chemical data (chemical information). The other area where the computers found use is in the computational modeling of molecules and their behavior.
One important aspect of this modeling is called qualitative structure-activity relationships (QSAR) which is the attempt to correlate structures of molecules with their biological activity. 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.
One of the things that has hastened the development of cheminformatics is the need to handle the resulting masses of data generated and the ability of modern computers to do so have in order to address the resulting glut of information.
The fields of applications of cheminformatics in recently are in the areas of molecular diversity analysis, the design of molecular libraries, and the virtual screening of potential drugs.
The focus of cheminformatics has not only remained in drug development, but it has potential widespread applications in other areas, such as polymers.