Rational Prediction of PROTAC-compatible Protein-Protein Interfaces by Molecular Docking
Résumé
Proteolysis targeting chimeras (PROTACS) are heterobifunctional ligands that mediate the interaction between a protein target and an E3 ligase, resulting in a ternary complex whose interaction with the ubiquitination machinery leads to target degradation. This technology is emerging as an exciting new avenue for therapeutic development, with several PROTACS currently undergoing clinical trials targeting cancer. Here, we describe a general and computationally efficient methodology combining restraint-based docking, energy-based rescoring, and a filter based on minimal solvent-accessible surface distance to produce. CC-BY-ND 4.0 International license perpetuity. It is made available under a preprint (which was not certified by peer review) is the author/funder, who has granted bioRxiv a license to display the preprint in
Domaines
Modélisation et simulation
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Pereira et al. - 2023 - Rational Prediction of PROTAC-Compatible Protein–P.pdf (594.54 Ko)
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