Understanding chemical databases

1. Understanding chemical databases Chemistry is everywhere, in everything that people use. It’s a vast subject involving the study of innumerable molecules, their structures, and much more. The chemical compounds from chemistry provide raw materials for manufacturing of medicines, paint, color and a variety of other things that people come across. Those interested in chemical compounds turn to chemical databases for more information. Chemical databases are dedicated to storing chemical information. Most of these databases have been designed to store information on stable molecules. All the molecules of chemistry are represented through molecular structures which are traditionally represented using lines (indicating chemical bonds between atoms) drawn on paper. These are their 2D structural representation and ideal for the chemists. This information is suitable for computational use, and hence stored and searched. The databases also store information about chemical and crystal structures, spectra, reactions and syntheses, apart from thermophysical data. Big chemical databases allow storage of information while facilitating the search for information on millions of molecules. They may require terabytes of physical memory to contain the data. Molecular structures Before molecular structures, one needs to first understand what a molecule is. In simple terms, a molecule is a group of atoms, in which atoms are bonded through chemical bonds.

2. By molecular structure, it means the three-dimensional shape of a molecule. The structure is an important characteristic that provides enough information about a molecule by looking at it. The shape of the molecule depends on the spatial orientation of covalent bonds between 2 atoms. It may have two or more bonding partners. Models of molecular structures reveal different dimensional configurations. These configurations can also be printed on paper using lines. On a paper, the direction of the bond is specified by a line connecting the bonded atoms. Different types of lines are used to signify different bonds. Searching databases Chemists interested in various molecules can search a database using parts of the structures, based on constraints on properties, and also parts of their IUPAC names. This support for sub-structure databases differentiates a chemical database from other general purpose databases. The search system used by a chemical database is achieved with the help of subgraph isomorphism. Also, the search feature is computationally intensive. In fact, chemical databases use different types of search systems to ensure proper results. Over the years, chemical databases have emerged as a powerful tool in drug discovery. It helps in obtaining specialized information on a variety of compounds for research and other purposes. Source URL: https://bit.ly/3Wr5Kn7