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Bioinformatics is an emerging field where biology, health information, mathematics, computer science and information technology mutually revisit to accumulate, analyze and interpret biological data. It has been widely used in pharmaceutical, chemical, biomedical and health sciences. It is moving towards clinical practices, especially in the field of drug discovery. In drug designing and development, bioinformatics approaches are dramatically growing to discover novel leads of clinical potential. The current view of bioinformatics applications suggests that drug discovery outcomes have ample chances to enter medical practice in the near future. This chapter briefly explains the use of bioinformatics applications and computational phytochemistry, contributing particularly to drug discovery research. A brief introduction of various computational tools and databases and their uses in drug development research is …