Computer-aided design of amino acid-based therapeutics: a review

Farhadi, Tayebeh; Hashemian, Seyed MohammadReza

Overall, design and development of therapeutics are tedious, expensive and time-consuming procedures. Therefore, using modern approaches including computer-aided design methods can lessen the examination phase, price and failure of therapeutics discovery. Computational methods used to design amino acid-based therapeutics can increase the range of available biotherapeutics. Benefiting from the dramatic advance in bioinformatics, computational tools can be used to find and develop therapeutic proteins, peptides and peptidomimetics. 140, 141 Moreover, using the computational tools decrease the cost of therapeutics development, from concept to market, by up to 50%. 140 However, in the computational protein designing, there are some challenges such as our inadequate knowledge of folding and physical forces that stabilize protein structures. Moreover, sequences and local structures have many degrees of freedom that can complicate the sequence search. Therefore, there is a requirement for effective methods to find sequences related to a particular structure and measure essential protein folding criteria.