Design and Diversity Analysis of Chemical Libraries in Drug Discovery

Dionisio A. Olmedo, Armando A. Durant-Archibold, José Luis López-Pérez, José L. Medina-Franco
ChemRxiv. Cambridge: Cambridge Open Engage; 2023; preprint.
Drug Discovery Published: (Mar/2023)

Chemical libraries and compound data sets are among the main inputs to start the drug discovery process at universities, research institutes, and the pharmaceutical industry. The approach used in the design of compound libraries, the chemical information they possess, and the representation of structures, play a fundamental role in the development of studies: chemoinformatics, food informatics, in silico pharmacokinetics, computational toxicology, bioinformatics, and molecular modeling to generate computational hits that will continue the optimization process of drug candidates. The prospects for growth in drug discovery and development processes in chemical, biotechnological, and pharmaceutical companies began a few years ago by integrating computational tools with artificial intelligence methodologies. It is anticipated that it will increase the number of drugs approved by regulatory agencies shortly.