Quantum mechanics implementation in drug-design workflows: does it really help?

摘要: The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs demanded, and the drug-discovery process a trial-and-error run. profit that flows with discovery new has always been motivation for to keep up pace abreast endless demand medicines. finding molecule binds target protein using silico tools made computational chemistry valuable tool drug both academic research industry. However, complexity many protein-ligand interactions challenges accuracy efficiency commonly used empirical methods. usefulness quantum mechanics (QM) drug-protein interaction cannot be overemphasized; however, this approach little significance some In review, we discuss recent developments in, application of, QM medically relevant biomolecules. We critically different types QM-based methods their proposed incorporating them into drug-design -discovery workflows while trying answer critical question: real help industry?