Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning

Author:

Fuchs Jens-Alexander1234ORCID,Grisoni Francesca12345ORCID,Kossenjans Michael6789,Hiss Jan A.1234ORCID,Schneider Gisbert1234ORCID

Affiliation:

1. Swiss Federal Institute of Technology (ETH)

2. Department of Chemistry and Applied Biosciences

3. 8093 Zürich

4. Switzerland

5. University of Milano-Bicocca

6. AstraZeneca

7. Discovery Sciences

8. 43183 Mölndal

9. Sweden

Abstract

Lipophilicity prediction is routinely applied to small molecules. For compounds outside the domain of classical medicinal chemistry these predictions lack accuracy, advocating the development of bespoke in silico approaches.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Pharmaceutical Science,Biochemistry,Drug Discovery,Molecular Medicine,Pharmacology,Organic Chemistry

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