Molecular representations in AI-driven drug discovery: a review and practical guide

Published in J. Cheminf., 2020

Recommended citation: David, Laurianne et al. (2020). "Molecular representations in AI-driven drug discovery: a review and practical guide." J. Cheminf. 12(56). link

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A large number of chemical representations have been developed over the years, their numerosity being due to the fast development of computers and the complexity of producing a representation that encompasses all structural and chemical characteristics. In this mini-review, we present some of the most popular electronic molecular and macromolecular representations used in AI-driven drug discovery.

Recommended citation: David, Laurianne et al. (2020). “Molecular representations in AI-driven drug discovery: a review and practical guide.” J. Cheminf. 12(56).