Journal
ACS OMEGA
Volume 6, Issue 49, Pages 33293-33299Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.1c05512
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Artificial intelligence is increasingly being investigated in the field of chemistry, particularly in medicinal chemistry. Traditional conservative attitudes in chemistry are slowly adapting to the use of AI technology to advance drug design and optimization.
As in other areas, artificial intelligence (AI) is heavily promoted in different scientific fields, including chemistry. Although chemistry traditionally tends to be a conservative field and slower than others to adapt new concepts, AI is increasingly being investigated across chemical disciplines. In medicinal chemistry, supported by computer-aided drug design and cheminformatics, computational methods have long been employed to aid in the search for and optimization of active compounds. We are currently witnessing a multitude of AI-related publications in the medicinal-chemistry-relevant literature and anticipate that the numbers will further increase. Often, advances through AI promoted in such reports are difficult to reconcile or remain questionable, which hampers the acceptance of computational work in interdisciplinary environments. Herein we attempt to highlight selected investigations in which AI has shown promise to impact medicinal chemistry in areas such as compound design and synthesis.
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