Abstract

Considering the emergence of several different computational tools, databases and software the process of drug study and development has become substantially easier. The novel development of drugs method is transformed by computer- aided drug design because it is rapid, economically viable, and efficient in terms of time and it has higher levels of pharmacological activity. It includes molecular docking, molecular dynamic simulations, quantitative structure activity relationship (QSAR) modelling. Uses several software platforms for virtual screening, lead optimization, designing novel chemotypes, emphasizes its application in rational drug design. It also underscores the significance that specialized databases are for supplying vital information for drug development, such chemical libraries, protein target repositories, Absorption, Distribution, Metabolism, Excretion, Toxicity (ADMET) databases.

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