Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search-Reference-Cited by-同舟云学术

Multistep retrosynthesis combining a disconnection aware triple transformer loop with a route penalty score guided tree search

Published:2023 Issue:36 Volume:14 Page:9959-9969
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Kreutter David¹^ORCID,Reymond Jean-Louis¹^ORCID

Affiliation:

1. Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland

Abstract

An efficient transformer-based retrosynthesis model, the triple-transformer loop algorithm (TTLA), is reported and proposes short routes from commercial building blocks for a variety of drugs.

Funder

Novartis

University of Bern

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D3SC01604H

Reference48 articles.

1. Computer-Assisted Design of Complex Organic Syntheses

2. A. J.Lawson , J.Swienty-Busch , T.Géoui and D.Evans , The Making of Reaxys—Towards Unobstructed Access to Relevant Chemistry Information , in The Future of the History of Chemical Information , ACS Symposium Series, American Chemical Society, 2014 , vol. 1164 , pp. 127–148 , 10.1021/bk-2014-1164.ch008

3. Computer‐Assisted Synthetic Planning: The End of the Beginning

4. Machine Learning in Computer-Aided Synthesis Planning

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