A methodology to correctly assess the applicability domain of cell membrane permeability predictors for cyclic peptides-Reference-Cited by-同舟云学术

A methodology to correctly assess the applicability domain of cell membrane permeability predictors for cyclic peptides

Published:2024 Issue:9 Volume:3 Page:1761-1775
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Geylan Gökçe¹²^ORCID,De Maria Leonardo³^ORCID,Engkvist Ola¹⁴^ORCID,David Florian²,Norinder Ulf⁵⁶⁷

Affiliation:

1. Molecular AI, Discovery Sciences, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

2. Division of Systems and Synthetic Biology, Department of Life Sciences, Chalmers University of Technology, Gothenburg, Sweden

3. Medicinal Chemistry, Research and Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden

4. Department of Computer Science and Engineering, Chalmers University of Technology and University of Gothenburg, Gothenburg, Sweden

5. Department of Computer and Systems Sciences, Stockholm University, Kista, Sweden

6. MTM Research Centre, School of Science and Technology, Örebro University, Örebro, Sweden

7. Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden

Abstract

This work outlines peptide predictive model methodology with conformal prediction, focusing on extrapolation task. Calibrating on the unseen chemical space recovers efficiency and validity enabling reliable predictions without retraining the models.

Funder

Stiftelsen för Strategisk Forskning

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DD/D4DD00056K

Reference33 articles.

1. Peptide therapeutics: Targeting the undruggable space

2. Cyclic peptides: backbone rigidification and capability of mimicking motifs at protein–protein interfaces

3. Cyclic Peptides as Drugs for Intracellular Targets: The Next Frontier in Peptide Therapeutic Development

4. Machine Learning To Predict Cell-Penetrating Peptides for Antisense Delivery