arXiv:2606. 17127v1 Announce Type: cross Abstract: Antimicrobial resistance causes to over a million deaths annually.
By Jay Jung, Xiaohan Zhang, Shenghan Song, Mahmoud Sayedahmed, Chijian Xiang, Yunong Xu, Ahmed AbdelKhalek, Severin T. Schneebeli, Matthew J. Wargo, Jianing Li, Safwan Wshah
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. 20539v1 Announce Type: cross Abstract: While deep learning has accelerated drug discovery, its impact on biomanufacturing has been considerably more limited.
By Kyunghoon Hur, Eunjung Jeon, Hyun Woo Kim, Gyubok Lee, Seongjun Yang
arXiv:2606. 01220v1 Announce Type: cross Abstract: Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).
By Guang Lin, Shikui Tu, Lei Xu
arXiv:2509. 26405v2 Announce Type: replace Abstract: We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules.
By Benno Kaech, Luis Wyss, Karsten Borgwardt, Gianvito Grasso
arXiv:2608. 06779v1 Announce Type: cross Abstract: Large Language Models (LLMs) have accelerated drug discovery, particularly in the automated design of antimicrobial peptides (AMPs).
By Doniyorkhon Obidov, Xiaolong Guo, Yonghui Li, Kaichen Yang