arXiv:2608. 16111v1 Announce Type: cross Abstract: Retrosynthesis is a cornerstone of drug discovery and organic synthesis.
By Mianzhi Liu, Fan Xiao, Zhiliang Yu, Huayang Huang, Yuke Li, Yi Yang, Wenbo Liu, Yu Wu
arXiv:2607. 04688v1 Announce Type: cross Abstract: Synthesis planning aiming to find pathways of reactions for a target molecule is one of the most important and challenging tasks in drug discovery.
By Bogdan Zagribelnyy, Ivan Ilin, Nikita Bondarev, Anton Morgunov, Arkadii Lin, Maksim Kuznetsov, Rim Shayakhmetov, Vladimir Aladinskiy, Alex Aliper, Alex Zhavoronkov
arXiv:2608. 07454v1 Announce Type: cross Abstract: The total synthesis of a complex molecule is among the most demanding intellectual and experimental feats in chemistry: a chemist must plan many steps ahead for how to assemble simple building blocks into an intricate target, devise backup strategies, and anticipate procedural challenges.
By Daniel Armstrong, Xuan-Vu Nguyen, Octavian Susanu, Gabriel Gibberd, Th\'eo A. Neukomm, Tadd\"aus Strunden, Dan Forster, Morgane Delattre, Shawn Teh, Cl\'ement Rols, John Federice, Hayden Leatherwood, M. Lavelle Barnes, Maarten R. Dobbelaere, Peter Wipf, Jon T. Njardarson, Jieping Zhu, Philippe Schwaller
arXiv:2602. 03554v2 Announce Type: replace-cross Abstract: Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning.
By Bogdan Zagribelnyy, Ivan Ilin, Maksim Kuznetsov, Nikita Bondarev, Mathieu Reymond, Roman Schutski, Thomas MacDougall, Rim Shayakhmetov, Zulfat Miftakhutdinov, Mikolaj Mizera, Vladimir Aladinskiy, Alex Aliper, Alex Zhavoronkov
arXiv:2609.38484v1 Announce Type: new
Abstract: Retrosynthesis enables the discovery of viable synthetic routes to target molecules. It plays a central role in modern drug discovery and materials des...
By Xiaozhuang Song, Xuemin Chen, Xinjian Zhao, Yaoyao Xu, Tianshu Yu
arXiv:2603. 12666v2 Announce Type: replace-cross Abstract: Retrosynthesis prediction aims to identify reactants that can synthesize a given product molecule.
By Hanbum Ko, Chanhui Lee, Ye Rin Kim, Rodrigo Hormazabal, Sehui Han, Sungbin Lim, Sungwoong Kim