An overview on applications of SwissADME web tool in the design and development of anticancer, antitubercular and antimicrobial agents: A medicinal chemist's perspective

Recently, in silico techniques have gained tremendous popularity in the field of small molecule drug discovery. The computational jobs include not only hit generation, lead optimization, binding energy determination, interaction pattern determination of the small molecules to the enzyme pocket, and dynamic simulation studies but also the prediction of physicochemical and pharmacokinetic parameters of the small molecules. Several tools can be employed for this purpose, among which SwissADME is popular due to its free and open access to all. The operation to carry out the studies is simple and the generation of results is also quick and reliable. The predictability of various factors like physicochemical factors, lipophilicity, water-solubility, pharmacokinetics, drug-likeness, and other factors related to medicinal chemistry is included for a better understanding of the properties of the small molecules during the process of drug discovery and development. Here we discussed the role of SwissADME tool in the design and development of novel anticancer, antitubercular and antimicrobial agents. This collective review will be of value to medicinal chemists for understanding and utilizing this software for their drug discovery cycle.(c) 2022 Elsevier B.V. All rights reserved.