Artificial Intelligence and Machine Learning in Medicinal Chemistry and Validation of Emerging Drug Targets

Abstract

Artificial learning and machine learning are playing pivotal roles in the society, especially in the field of medicinal chemistry and drug discovery. Particularly its algorithms, neural networks, or other recurrent networks drive this area. In this review, the authors have taken into account the diverse use of AI in a number of pharmaceutical industries including discovery of drugs, repurposing, development of pharmaceutical drugs, and clinical trials. In addition, the efficiency of these artificial or machine learning programs in achieving the target drugs in short time period along with accurate dosage and cost of the drug have also been discussed. Numerous applications of AI in property prediction such as ADMET have been used for prediction of strength of this technology in QSAR. In case of de-novo synthesis, it results in generation of novel drug molecules with unique design making this a promising field for drug design. Moreover, its involvement in synthetic planning, ease of synthesis, and much more contribute to automated drug discovery in the near future.

The Discovery of Novel Antimicrobial Agents through the Application of Isocyanide-Based Multicomponent Reactions

“…In a non-concerted [4 + 1] reaction between an imine generated through the reaction between an aldehyde and an amine and an isocyanide, the reaction gives 3aminoimidizoles [37,49,50]. This is called the Groebke-Blackburn-Bienaymé reaction, as shown in Figure 5.…”

The Discovery of Novel Antimicrobial Agents by The Application of Isocyanide Based Multicomponent Reactions<strong> </strong>

“…Among the most notable are the Ugi-Heck , Ugi-Diels-Alder , Ugi-click , and Ugi-Buchwald-Hartwig reactions, in which a Ugi bis-amide containing reactive functional groups undergoes secondary reactions to form a ring.On the other hand, linear bis-amides are useful for the synthesis of peptides (both linear and cyclic) and peptidomimetics (figure 4) [47][48][49][50][51]. In a non-concerted [4 + 1] reaction between an imine generated through the reaction between an aldehyde and an amine and an isocyanide, the reaction gives 3-aminoimidizoles [52][53][54].This is called the Groebke-Blackburn-Bienaymé reaction. The nitrilium ion is trapped by the heterocyclic nitrogen, resulting in the production of an imidazole ring after a rearrangement [55,56].…”