Drug Design—Past, Present, Future

Abstract

Drug design is a complex pharmaceutical science with a long history. Many achievements have been made in the field of drug design since the end of 19th century, when Emil Fisher suggested that the drug–receptor interaction resembles the key and lock interplay. Gradually, drug design has been transformed into a coherent and well-organized science with a solid theoretical background and practical applications. Now, drug design is the most advanced approach for drug discovery. It utilizes the innovations in science and technology and includes them in its wide-ranging arsenal of methods and tools in order to achieve the main goal: discovery of effective, specific, non-toxic, safe and well-tolerated drugs. Drug design is one of the most intensively developing modern sciences and its progress is accelerated by the implication of artificial intelligence. The present review aims to capture some of the most important milestones in the development of drug design, to outline some of the most used current methods and to sketch the future perspective according to the author’s point of view. Without pretending to cover fully the wide range of drug design topics, the review introduces the reader to the content of Molecules’ Special Issue “Drug Design—Science and Practice”.

Intelligent Computing: The Latest Advances, Challenges, and Future

“…AI is vital for identifying adverse reactions, bioactivity, and other drug screening outcomes. Recent AI tools and platforms for drug design are as follows [310].…”

“…Stephen Oliver and Ross King from the University of Manchester created two robots, Adam and Eve, which are the icing on the automation and present use of AI in drug creation [310]. Adam was built to do microbiological experiments, analyze the data on its own, propose hypotheses, and create experiments to examine the hypotheses until a correct theory was established [324].…”

Density functional theory computation of the intermolecular interactions of Al2@C24and Al2@Mg12O12semiconducting quantum dots conjugated with the glycine tripeptide

“…16 Similarly, they play a decisive role in the eld of pharmacology, ranging from drug discovery to the investigation of drug-receptor coupling. [17][18][19][20][21] The majority of scientists have paid a great deal of attention to the consequences of these classical intermolecular interactions. 7,8,11,12,[17][18][19]22,23 From the perspective of cellular level, several research groups have carried out their study with reference to the eld of nanomedicine, specically the interactions of nanostructures, or quantum dots, with cells, biomolecules, and proteins.…”

“…[17][18][19][20][21] The majority of scientists have paid a great deal of attention to the consequences of these classical intermolecular interactions. 7,8,11,12,[17][18][19]22,23 From the perspective of cellular level, several research groups have carried out their study with reference to the eld of nanomedicine, specically the interactions of nanostructures, or quantum dots, with cells, biomolecules, and proteins. [24][25][26][27][28][29][30] For instance, Forest et al 31 have pointed out the signicant role of electrostatic interactions in relation to nano-bio systems, which consist of the interactions of cells with nanoparticles that are coupled to them via the surface of the cell membranes.…”

Automated de novo drug design and Anti-coronavirus activity studies of 3CLpro inhibitors

“…Another limiting factor for commonly high-throughput screening and virtual screening is the limited chemical space, about 10 7 compounds in existing chemical libraries, while the number of drug-like compounds may be up to 10 23-10 60 in all chemical spaces 24,25 . Innovations in science and technology have been utilized to develop a wide range of de novo design methods, which can generate novel molecules from basic building blocks (atoms, fragments) based on given objectives to complement existing chemical libraries [26][27][28][29] . Since molecules could only be generated by randomly combining molecular fragments, early de novo design methods typically suffered from long runtimes and chemical ignorance 29,30 .…”