PHARMACOINFORMATICS: Revolutionizing drug discovery research

Chemoinformatics

Chemistry is a very old science known from the existence of human being. It had been evolving throughout the ages. The essence of chemistry is in the structural information of the molecules either in the 2D or 3D form. A trained human could easily interpret and visualize the structure to make intuitions from the data. But how a computer could recognize the structures along with the information contained in it? How we could make the computer aware of the chemical language which we use? This aspect has been dealt by chemoinformatics in its primary stage.

Once we do this, chemoinformatics raises to another level. We know that the chemical workspace is huge. The number of compounds synthesized on earth till now are in tens of millions. Simply by changing the sidechains of aspirin, we could generate thousands of compounds.  By the advent of combinatorial chemistry, the idea had been put in practice in peptide chemistry as early as in 1980. So why couldn’t we think about a virtual library of compounds? Once we generate these huge amounts of compounds, how we could deal with the astounding amount of data? This necessitates the development of efficient databases and database management systems to handle this chemical data. Thus chemoinformatics comes more close to application area.

With the generated virtual libraries, we could screen the compounds like in biological screening. This way we could screen a huge number of compounds which we could never even image by the wet lab methods. And it offers advantages in being less expensive and fast. All these in silico methods could prioritize the compounds for synthesis and further screening in the pipe line. Thus we could see that Chemoinformatics deals with chemical data, its computer representation, storage, fast and organized retrieval, analysis, transmission across distance etc.

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Developed and maintained by Kiran V. M. Last Update June 2005