arXiv:2607. 12349v1 Announce Type: new Abstract: Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design.
By Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen, Frazier N. Baker, David C. Kombo, John L. Kane Jr., Andrew A. Scholte, Yi Li, Matthew J. LaMarche, Luigi I. Iconaru, Hans-Peter Biemann, Mingyi Hong, Xia Ning
Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding pocket.
arXiv:2504. 13853v2 Announce Type: replace-cross Abstract: Rational design of lipid nanoparticles (LNPs) for tissue-specific delivery critically depends on predicting the composition of the protein corona that forms on the lipid surface after intravenous administration.
By Pingfei Zhu, Hongyi Liu, Xueyan Liu, Zhenjun Yang, Bo Yang
arXiv:2507. 03209v2 Announce Type: replace-cross Abstract: The discovery of new ionizable lipids for efficient lipid nanoparticle (LNP)-mediated RNA delivery remains a major bottleneck in RNA therapeutics development.
By Asal Mehradfar, Mohammad Shahab Sepehri, Jose Miguel Hernandez-Lobato, Glen S. Kwon, Mahdi Soltanolkotabi, Salman Avestimehr, Morteza Rasoulianboroujeni
arXiv:2608. 01007v1 Announce Type: new Abstract: Dual-target drug design aims to generate 3D molecules that can simultaneously interact with two target proteins, offering a promising route for discovering polypharmacological compounds against complex diseases.
By Jingyuan Zhou, Shikui Tu, Lei Xu
arXiv:2606. 08802v1 Announce Type: new Abstract: Standard flow and diffusion pre-training matches the distribution of available data (e.
By Riccardo De Santi, Bruce Lee, Cristian Perez Jensen, Kimon Protopapas, Sophia Tang, Cheng-Hao Liu, Pranam Chatterjee, Yisong Yue, Andreas Krause