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