Exploration of Ultralarge Compound Collections for Drug Discovery

Wendy A. Warr, Marc C. Nicklaus, Christos A. Nicolaou, and Matthias Rarey
J. Chem. Inf. Model. 2022, 62, 9, 2021–2034, 2022.
Drug Discovery Published: (Apr/2022)
DOI: https://doi.org/10.1021/acs.jcim.2c00224

Designing new medicines more cheaply and quickly is tightly linked to the quest of exploring chemical space more widely and efficiently. Chemical space is monumentally large, but recent advances in computer software and hardware have enabled researchers to navigate virtual chemical spaces containing billions of chemical structures. This review specifically concerns collections of many millions or even billions of enumerated chemical structures as well as even larger chemical spaces that are not fully enumerated. We present examples of chemical libraries and spaces and the means used to construct them, and we discuss new technologies for searching huge libraries and for searching combinatorially in chemical space. We also cover space navigation techniques and consider new approaches to de novo drug design and the impact of the “autonomous laboratory” on synthesis of designed compounds. Finally, we summarize some other challenges and opportunities for the future.

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