AI Article Synopsis
- Identifying the bioavailability of proteolysis targeting chimeras (PROTACs) is crucial for developing effective oral medications.
- Researchers analyzed existing data to find key chemical characteristics that correlate with oral bioavailability using traditional 2D descriptors.
- They also explored innovative experimental and computational methods, including 3D descriptors, aimed at improving the chances of designing PROTACs that are more likely to be bioavailable when taken orally.
Article Abstract
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 cutting-edge experimental, computational and hybrid design strategies based on 3D descriptors, which show promise for enhancing the probability of discovering PROTACs with high oral bioavailability.
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| http://dx.doi.org/10.1016/j.drudis.2024.103917 | DOI Listing |
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