CHEMOINFORMATICS: A NOVEL TOOL IN DRUG DISCOVERY
Gaurav Pokharna, N S Kolhe, K Kundnani, Cuffe Parade · 2011
The discovery of new chemical entities exhibits a paradigm shift by application of novel techniques like combinatorial chemistry and high‐ throughput screening generating huge amount of data. This data and information can only be managed and made accessible by storing them in databases. Such problems in chemistry require use of chemoinformatics methods. Chemoinformatics is the application of informatics methods to solve chemical problems. It covers the application of computer‐assisted methods to chemical problems like information storage and retrieval, the prediction of physical, chemical or biological properties of compounds, spectra simulation, structure elucidation, reaction modeling, synthesis planning and drug design. Chemoinformatics methods have successfully been applied in all fields of chemistry. The future will bring a rapid expansion of the use of Chemoinformatics to our further understanding of chemistry and to process the flood of chemical information.