Exploring the chemical space of orally bioavailable PROTACs

Apprato, Giulia (author): Univ Torino, Dept Mol Biotechnol & Hlth Sci, Piazza Nizza 44bis, I-10126 Turin, Italy.

Jimenez, Diego Garcia (author): Univ Torino, Dept Mol Biotechnol & Hlth Sci, Piazza Nizza 44bis, I-10126 Turin, Italy.

Ermondi, Giuseppe (author): Univ Torino, Dept Mol Biotechnol & Hlth Sci, Piazza Nizza 44bis, I-10126 Turin, Italy.

Caron, Giulia (author): Univ Torino, Dept Mol Biotechnol & Hlth Sci, Piazza Nizza 44bis, I-10126 Turin, Italy.

Univ Torino, Dept Mol Biotechnol & Hlth Sci, Piazza Nizza 44bis, I-10126 Turin, Italy Organisk kemi (creator_code:org_t)

Related links:: https://doi.org/10.1...; show more...; https://uu.diva-port... (primary) (Raw object); https://urn.kb.se/re...; https://doi.org/10.1...; show less...

Abstract Subject headings

A principal challenge in the discovery of proteolysis targeting chimeras (PROTACs) as oral medications is their bioavailability. To facilitate drug design, it is therefore essential to identify the chemical space where orally bioavailable PROTACs are more likely to be situated. To this aim, we extracted structure-bioavailability insights from published data using traditional 2D descriptors, thereby shedding light on their potential and limitations as drug design tools. Subsequently, we describe cuttingedge experimental, computational and hybrid design strategies based on 3D descriptors, which show promise for enhancing the probability of discovering PROTACs with high oral bioavailability.

By the author/editor: Apprato, Giulia; Poongavanam, Vas ...; Jimenez, Diego G ...; Atilaw, Yoseph; Erdélyi, Máté, 1 ...; Ermondi, Giusepp ...; show more...; Caron, Giulia; Kihlberg, Jan; show less...

About the subject

MEDICAL AND HEALTH SCIENCES: MEDICAL AND HEAL ...; and Basic Medicine; and Pharmaceutical S ...

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