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Impact of Artificial Intelligence on Compound Discovery, Design, and Synthesis

Miljković , Filip, Rodriguez Perez, Raquel and Bajorath, Jürgen (2021) Impact of Artificial Intelligence on Compound Discovery, Design, and Synthesis. ACS Omega.

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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.

Item Type: Article
Keywords: Artificial intelligence, machine learning, compound design, chemical synthesis, automation, decision support.
Date Deposited: 14 Dec 2021 00:45
Last Modified: 14 Dec 2021 00:45