Abstract
Over the past few decades, numerous advancements in computer-aided drug design (CADD) methods have been found. The molecules that are optimized and screened using various CADD techniques have shown good potential in in vitro or in vivo studies in many cases. Despite these advancements and applications of these methods, realistic applications are very limited. There are many obstacles and challenges for various CADD methods, which are still not resolved. Extensive use of the computational program with high accuracy can reduce the limitations of CADD methods and can provide an efficient solution that may reduce the overall time and the cost of drug designing. This chapter discusses about the various limitations and challenges of computational methods along with future prospectus that may help to overcome the limitations of current computational methods.
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